High availability is a critical mission for business system. At first, an instance of business system OPENSTOCK for pharmacy is introduced including both client and server sides. Secondly, a solution to the high avail...High availability is a critical mission for business system. At first, an instance of business system OPENSTOCK for pharmacy is introduced including both client and server sides. Secondly, a solution to the high availability of this system is given in detail, including design and implementation. The essentiality of this solution consists of scope of system information, system parameter tables of service status, schedule strategies of load ba lance and how to acquire system parameters and detect service states. The solution proposed is scalable and application oriented and supporting load balance for high performance and fault tolerate for high reliability. This application system has been applied and verified realistically, and the features of this business system derived in this paper have been achieved.展开更多
This letter presents a multi-frequency proportional-resonant (MFPR) current controller developed for PWM voltage source converter (VSC) under the unbalanced supply voltage conditions. The delta operator is used in...This letter presents a multi-frequency proportional-resonant (MFPR) current controller developed for PWM voltage source converter (VSC) under the unbalanced supply voltage conditions. The delta operator is used in place of the shift operator for the implementation of MFPR by using a low-cost fixed-point DSE The experimental results with an alternative control strategy validated the feasibility of the proposed MFPR current controller for the PWM VSC during voltage unbalance.展开更多
This paper presents a new transient model ofa standalone (isolated) self excited induction generator (SEIG). This model is based on direct phase quantities and is suitable to study the performance of the generator...This paper presents a new transient model ofa standalone (isolated) self excited induction generator (SEIG). This model is based on direct phase quantities and is suitable to study the performance of the generator under any balanced or unbalanced conditions. It includes a general load as well as general excitation capacitor model. The model has the advantage of connecting or disconnecting the neutral points of the generator electrical system with both excitation capacitors and load. Furthermore, a more accurate magnetization curve is used. Moreover, the simulation results have been verified experimentally.展开更多
A comprehensive predictive strategy was proposed for the neutral-point balancing control of back-to-back three-level converters. The phase currents at both sides and the DC-link capacitor voltages were measured for th...A comprehensive predictive strategy was proposed for the neutral-point balancing control of back-to-back three-level converters. The phase currents at both sides and the DC-link capacitor voltages were measured for the prediction of the neutral-point current. A quality function was found to balance the neutral-point, and a metabolic on-times distribution factor was used as a predicator to minimize the quality function at each switching state. Simulation results show that the proposed method produces smaller ripples in tested signals compared with the established one, namely, 9.15% less in a total harmonic distortion(THD) of line-to-line voltage, 1.08% less in the THD of phase current, and 0.9 V less in the ripple of the neutral-point voltage. The obtained experimental results show that the main harmonics of the line-to-line voltage and the phase current in the proposed method are improved by 10 d B and 6 d B, respectively, and the ripple of neutral-point voltage is halved compared to the established one.展开更多
First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium la...First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimented data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wave velocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than the experimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Sip states indicates a certain covalency of the Os-Si bonds.展开更多
Electro-thermal accelerator uses high-voltage arc energy to heat the actuating medium, it being made from low-molecular weight material. Projectile acceleration is achieved by expansion of the actuating medium. Numeri...Electro-thermal accelerator uses high-voltage arc energy to heat the actuating medium, it being made from low-molecular weight material. Projectile acceleration is achieved by expansion of the actuating medium. Numerical method for calculating interior ballistics uses Lagrangian coordinates there the conservation of momentum and the energy balance are solved. A statement of the energy balance reflects the second law of thermodynamics. Lagrangian different grid and scheme for numerical calculation were used. Fully explicit scheme was employed. The solving includes two stability conditions: Courant and shock (artificial viscosity). Numerical results were compared with the experimental research for pressure in the barrel in electro-thermal accelerator.展开更多
The variable gas exchange valve actuation systems have been developed in order to improve the efficiency of the combustion process. The electro-hydraulic valve actuation (EHVA) systems have good power to weight rati...The variable gas exchange valve actuation systems have been developed in order to improve the efficiency of the combustion process. The electro-hydraulic valve actuation (EHVA) systems have good power to weight ratio, high maximum force and good controllability. The disadvantages are limited frequency bandwidth and energy recovery. Each component of the EHVA system has certain energy consumption, which is characteristic to the component. In this study the power consumptions of the components are investigated by means of the simulation. The investigated components are a hydraulic pump, a hydraulic accumulator, a control valve, and hydraulic lines connecting the components. The pressure losses caused by the oil flow are most significant in the control valves, 50-60% of the total energy consumption. If the stored kinetic energy of the actuator and moving oil masses could be reused, the energy consumption could be up to 25% better.展开更多
This paper presents a mathematical model of three-level voltage PWM rectifier,and derives a power control model from the theory of instantaneous power.In the vector-space,the influences on instantaneous power exercise...This paper presents a mathematical model of three-level voltage PWM rectifier,and derives a power control model from the theory of instantaneous power.In the vector-space,the influences on instantaneous power exercised by all the switching vectors are studied and illustrated separately,then a direct power control(DPC) scheme for three-level PWM rectifier which uses multistage band hysteresis comparator is proposed,and a novel switching table is designed.Meanwhile,the neutralpoint voltage unbalance is inhibited by selecting the redundancy switching states of small voltage vectors.Simulation and experimental results show that the proposed strategy can not only stabilize the DC bus voltage but also realize the unity power factor operation and the balance of neutral-point voltage.Moreover,the proposed method can improve the performance of the three-level rectifier.展开更多
A new modulation approach was presented for the control of neutral-point (NP) voltage variation in the three-level NP-clamped voltage source inverter, and the average NP current model was established based on vector...A new modulation approach was presented for the control of neutral-point (NP) voltage variation in the three-level NP-clamped voltage source inverter, and the average NP current model was established based on vector diagram partition. Thus, theory base was built for balancing control of NP potential. Theoretical analysis and experimental results indicate that the proposed method for NP balancing control vector synthe- sizing concept based can make the average NP current zero, and do not influence NP potential within every sample period. The effectiveness of proposed research approach was verified by simulative and experimental results.展开更多
Pristine GeTe shows inferior thermoelectric performance around unit due to the large carrier concentration induced by the presence of intrinsic high concentration of Ge vacancy. In this study, we report a thermoelectr...Pristine GeTe shows inferior thermoelectric performance around unit due to the large carrier concentration induced by the presence of intrinsic high concentration of Ge vacancy. In this study, we report a thermoelectric figure of merit ZT of 1.56 at 700 K, realized in Sb-doped GeTe based thermoelectric(TE)materials via combined effect of suppression of intrinsic Ge vacancy and Sb doping. The nonequilibrium nature during melt spinning process plays very important role. For one thing, it promotes the homogeneity in Ge_(1-x)Sb_xTe samples and refines the grain size of the product. Moreover the persistent Ge precipitated as impurity phase in the traditional synthesis process is found to be dissolved back into the GeTe sublattice, accompanying with a drastic suppression of Ge vacancies concentration which in combination with Sb electron doping significantly reduced the inherent carrier concentration in GeTe.Low carrier concentration, approaching the optimum carrier concentration ~3.74 × 10^(-20) cm^(-3) and a high power factor of 4.01 × 10^(-3) W m^(-1)K^(-2) at 750 K are achieved for Ge_(0.98)Sb_(0.02) Te sample. In addition,the enhanced grain boundary phonon scattering by refining the grain size through melt spinning(MS)process, coupled with the intensified alloying phonon scattering via Sb doping leads to low thermal conductivity of 1.53 W m^(-1) K^(-1) at 700 K for Ge_(0.94) Sb_(0.06) Te sample. All those contribute to a high ZT value,representing over 50% improvement in the ZT value compared to the Sb free samples, which provides an alternative way for ultrafast synthesis of high performance GeTe based thermoelectric material.展开更多
In this paper,we investigate the stability of quark stars with four different types of inner matter configurations;isotropic,charged isotropic,anisotropic and charged anisotropic by using the concept of cracking.For t...In this paper,we investigate the stability of quark stars with four different types of inner matter configurations;isotropic,charged isotropic,anisotropic and charged anisotropic by using the concept of cracking.For this purpose,we have applied local density perturbations technique to the hydrostatic equilibrium equation as well as on physical parameters involved in the model.We conclude that quark stars become potentially unstable when inner matter configuration is changed and electromagnetic field is applied.展开更多
Objective.To investigate the therapeutic effect of electroacupuncture on vestibular central balance disturbance. Methods: Forty-six patients with vestibular central balance disturbance were randomly divided into a tr...Objective.To investigate the therapeutic effect of electroacupuncture on vestibular central balance disturbance. Methods: Forty-six patients with vestibular central balance disturbance were randomly divided into a treatment group of 23 cases and a control group of 23 cases. After 4 weeks treatment, the effects were evaluated by Berg balance scale, Visual analog scale and a staticdynamic balance test. Results. The effective rate was 87.0% in the treatment group and 65.2% in the control group. There was a significant difference (P〈 0.05). After treatment, Berg balance scale score, eye opening with two feet standing time and eye closure with two feet standing time were better in the treatment group than in the control group after treatment (P〈 0.05). Conclusion. This therapy is effective for vestibular central balance disturbance.展开更多
We investigate the electronic transport properties of atomic carbon chain-graphene junctions by using the density-functionla theory combining with the non-equilibrium Green's functions. The results show that the tran...We investigate the electronic transport properties of atomic carbon chain-graphene junctions by using the density-functionla theory combining with the non-equilibrium Green's functions. The results show that the transport properties are sensitively dependent on the contact geometry of carbon chain. From the calculated I-V curve we find negative differential resistance (NDR) in the two types of junctions. The NDR can be considered as a result of molecular orbitals moving related to the bias window.展开更多
We observed a novel voltage peak in the proximity-induced superconducting gold(Au) nanowire while cooling the sample through the superconducting transition temperature. The voltage peak turned dip during warming. The ...We observed a novel voltage peak in the proximity-induced superconducting gold(Au) nanowire while cooling the sample through the superconducting transition temperature. The voltage peak turned dip during warming. The voltage peak or dip was found to originate respectively from the emergence or vanishing of the proximity-induced superconductivity in the Au nanowire.The amplitude of the voltage signal depends on the temperature scanning rate, and it cannot be detected when the temperature is changed slower than 0.03 K/min. This transient feature suggests the non-equilibrium property of the effect. Ginzburg-Landau model clarified the voltage peak by considering the emergence of Cooper pairs of relatively lower free energy in superconducting W contact and the non-equilibrium diffusion of Cooper pairs and quasiparticles.展开更多
The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). ...The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.展开更多
The equilibrium geometries, potential energy curves, spectroscopic dissociation energies of the ground and low-lying electronic states of He2, He2^+ and He2^++ are calculated using symmetry adapted cluster/symmetry...The equilibrium geometries, potential energy curves, spectroscopic dissociation energies of the ground and low-lying electronic states of He2, He2^+ and He2^++ are calculated using symmetry adapted cluster/symmetry adapted cluster-configuration interaction (SAC/SAC-CI) method with the basis sets CC-PV5Z. The corresponding dissociation limits for all states are derived based on atomic and molecular reaction statics. The analytical potential energy functions of these states are fitted with Murrell-Sorbie potential energy function from our calculation results. The spectroscopic constants Be, αe, ωe, and ωeχe of these states are calculated through the relationship between spectroscopic data and analytical energy function, which are in well agreement with the experimental data. In addition, the origin of the energy barrier in the ground state X^I∑9^+ of He2^++ energy curve are explained using the avoided crossing rules of valence bond model.展开更多
文摘High availability is a critical mission for business system. At first, an instance of business system OPENSTOCK for pharmacy is introduced including both client and server sides. Secondly, a solution to the high availability of this system is given in detail, including design and implementation. The essentiality of this solution consists of scope of system information, system parameter tables of service status, schedule strategies of load ba lance and how to acquire system parameters and detect service states. The solution proposed is scalable and application oriented and supporting load balance for high performance and fault tolerate for high reliability. This application system has been applied and verified realistically, and the features of this business system derived in this paper have been achieved.
基金Project (No. 50577056) supported by the National Natural Science Foundation of China
文摘This letter presents a multi-frequency proportional-resonant (MFPR) current controller developed for PWM voltage source converter (VSC) under the unbalanced supply voltage conditions. The delta operator is used in place of the shift operator for the implementation of MFPR by using a low-cost fixed-point DSE The experimental results with an alternative control strategy validated the feasibility of the proposed MFPR current controller for the PWM VSC during voltage unbalance.
文摘This paper presents a new transient model ofa standalone (isolated) self excited induction generator (SEIG). This model is based on direct phase quantities and is suitable to study the performance of the generator under any balanced or unbalanced conditions. It includes a general load as well as general excitation capacitor model. The model has the advantage of connecting or disconnecting the neutral points of the generator electrical system with both excitation capacitors and load. Furthermore, a more accurate magnetization curve is used. Moreover, the simulation results have been verified experimentally.
基金Project(61074018)supported by the National Natural Science Foundation of ChinaProject(2012kfjj06)supported by Hunan Province Key Laboratory of Smart Grids Operation and Control(Changsha University of Science and Technology),China
文摘A comprehensive predictive strategy was proposed for the neutral-point balancing control of back-to-back three-level converters. The phase currents at both sides and the DC-link capacitor voltages were measured for the prediction of the neutral-point current. A quality function was found to balance the neutral-point, and a metabolic on-times distribution factor was used as a predicator to minimize the quality function at each switching state. Simulation results show that the proposed method produces smaller ripples in tested signals compared with the established one, namely, 9.15% less in a total harmonic distortion(THD) of line-to-line voltage, 1.08% less in the THD of phase current, and 0.9 V less in the ripple of the neutral-point voltage. The obtained experimental results show that the main harmonics of the line-to-line voltage and the phase current in the proposed method are improved by 10 d B and 6 d B, respectively, and the ripple of neutral-point voltage is halved compared to the established one.
基金Supported by the National Natural Science Foundation of China under Grant No.10974139the Doctoral Program Foundation of Institution of Higher Education of China under Grant No.20050610010+1 种基金the Natural Science Foundation of the Education Bureau of Guizhou Province of China under Grant No.2005105the Governor's Foundation for Science and Education Elites of Guizhou Province under Grant No.QSZHZ2006(113)
文摘First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimented data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wave velocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than the experimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Sip states indicates a certain covalency of the Os-Si bonds.
文摘Electro-thermal accelerator uses high-voltage arc energy to heat the actuating medium, it being made from low-molecular weight material. Projectile acceleration is achieved by expansion of the actuating medium. Numerical method for calculating interior ballistics uses Lagrangian coordinates there the conservation of momentum and the energy balance are solved. A statement of the energy balance reflects the second law of thermodynamics. Lagrangian different grid and scheme for numerical calculation were used. Fully explicit scheme was employed. The solving includes two stability conditions: Courant and shock (artificial viscosity). Numerical results were compared with the experimental research for pressure in the barrel in electro-thermal accelerator.
文摘The variable gas exchange valve actuation systems have been developed in order to improve the efficiency of the combustion process. The electro-hydraulic valve actuation (EHVA) systems have good power to weight ratio, high maximum force and good controllability. The disadvantages are limited frequency bandwidth and energy recovery. Each component of the EHVA system has certain energy consumption, which is characteristic to the component. In this study the power consumptions of the components are investigated by means of the simulation. The investigated components are a hydraulic pump, a hydraulic accumulator, a control valve, and hydraulic lines connecting the components. The pressure losses caused by the oil flow are most significant in the control valves, 50-60% of the total energy consumption. If the stored kinetic energy of the actuator and moving oil masses could be reused, the energy consumption could be up to 25% better.
基金supported by the Key Program of National Natural Science Foundation of China (Grant No. 51037004)the National Natural Science Foundation of China (Grant No. 51077097)the Key Technologies Research and Development Program of Tianjin (Grant No.11ZCKFGX03300)
文摘This paper presents a mathematical model of three-level voltage PWM rectifier,and derives a power control model from the theory of instantaneous power.In the vector-space,the influences on instantaneous power exercised by all the switching vectors are studied and illustrated separately,then a direct power control(DPC) scheme for three-level PWM rectifier which uses multistage band hysteresis comparator is proposed,and a novel switching table is designed.Meanwhile,the neutralpoint voltage unbalance is inhibited by selecting the redundancy switching states of small voltage vectors.Simulation and experimental results show that the proposed strategy can not only stabilize the DC bus voltage but also realize the unity power factor operation and the balance of neutral-point voltage.Moreover,the proposed method can improve the performance of the three-level rectifier.
文摘A new modulation approach was presented for the control of neutral-point (NP) voltage variation in the three-level NP-clamped voltage source inverter, and the average NP current model was established based on vector diagram partition. Thus, theory base was built for balancing control of NP potential. Theoretical analysis and experimental results indicate that the proposed method for NP balancing control vector synthe- sizing concept based can make the average NP current zero, and do not influence NP potential within every sample period. The effectiveness of proposed research approach was verified by simulative and experimental results.
基金supported by the National Natural Science Foundation of China(51402222,51521001,and 51632006)the 111 Project of China(B07040)
文摘Pristine GeTe shows inferior thermoelectric performance around unit due to the large carrier concentration induced by the presence of intrinsic high concentration of Ge vacancy. In this study, we report a thermoelectric figure of merit ZT of 1.56 at 700 K, realized in Sb-doped GeTe based thermoelectric(TE)materials via combined effect of suppression of intrinsic Ge vacancy and Sb doping. The nonequilibrium nature during melt spinning process plays very important role. For one thing, it promotes the homogeneity in Ge_(1-x)Sb_xTe samples and refines the grain size of the product. Moreover the persistent Ge precipitated as impurity phase in the traditional synthesis process is found to be dissolved back into the GeTe sublattice, accompanying with a drastic suppression of Ge vacancies concentration which in combination with Sb electron doping significantly reduced the inherent carrier concentration in GeTe.Low carrier concentration, approaching the optimum carrier concentration ~3.74 × 10^(-20) cm^(-3) and a high power factor of 4.01 × 10^(-3) W m^(-1)K^(-2) at 750 K are achieved for Ge_(0.98)Sb_(0.02) Te sample. In addition,the enhanced grain boundary phonon scattering by refining the grain size through melt spinning(MS)process, coupled with the intensified alloying phonon scattering via Sb doping leads to low thermal conductivity of 1.53 W m^(-1) K^(-1) at 700 K for Ge_(0.94) Sb_(0.06) Te sample. All those contribute to a high ZT value,representing over 50% improvement in the ZT value compared to the Sb free samples, which provides an alternative way for ultrafast synthesis of high performance GeTe based thermoelectric material.
文摘In this paper,we investigate the stability of quark stars with four different types of inner matter configurations;isotropic,charged isotropic,anisotropic and charged anisotropic by using the concept of cracking.For this purpose,we have applied local density perturbations technique to the hydrostatic equilibrium equation as well as on physical parameters involved in the model.We conclude that quark stars become potentially unstable when inner matter configuration is changed and electromagnetic field is applied.
基金The youth fund-aided item by the State Administration of Traditional Chinese Medicine(0203LQ08)Scientific Research Fund Item of Capital Medicine(Ⅲ14).
文摘Objective.To investigate the therapeutic effect of electroacupuncture on vestibular central balance disturbance. Methods: Forty-six patients with vestibular central balance disturbance were randomly divided into a treatment group of 23 cases and a control group of 23 cases. After 4 weeks treatment, the effects were evaluated by Berg balance scale, Visual analog scale and a staticdynamic balance test. Results. The effective rate was 87.0% in the treatment group and 65.2% in the control group. There was a significant difference (P〈 0.05). After treatment, Berg balance scale score, eye opening with two feet standing time and eye closure with two feet standing time were better in the treatment group than in the control group after treatment (P〈 0.05). Conclusion. This therapy is effective for vestibular central balance disturbance.
基金Supported by the National Natural Science Foundation of China under Grant No. 10832005the Program for Changjiang Scholars and Innovative Research Team in University under Grant No. IRT0730Program for International S&T Cooperation Program of China under Grant No. 2009DFA02320
文摘We investigate the electronic transport properties of atomic carbon chain-graphene junctions by using the density-functionla theory combining with the non-equilibrium Green's functions. The results show that the transport properties are sensitively dependent on the contact geometry of carbon chain. From the calculated I-V curve we find negative differential resistance (NDR) in the two types of junctions. The NDR can be considered as a result of molecular orbitals moving related to the bias window.
基金supported by the National Basic Research Program of China(Grant Nos.2017YFA0303300,and 2013CB934600)the National Natural Science Foundation of China(Grant No.11774008)+3 种基金the Open Research Fund Program of the State Key Laboratory of Low-Dimensional Quantum Physics(Grant No.KF201703)at Tsinghua University the Key Research Program of the Chinese Academy of Sciences(Grant No.XDPB08-1)the Peking University President’s Fund for Undergraduate Research(2013)Penn State was supported by NSF grants(MRSEC)(Grant Nos.DMR-0820404 and DMR-1420620)
文摘We observed a novel voltage peak in the proximity-induced superconducting gold(Au) nanowire while cooling the sample through the superconducting transition temperature. The voltage peak turned dip during warming. The voltage peak or dip was found to originate respectively from the emergence or vanishing of the proximity-induced superconductivity in the Au nanowire.The amplitude of the voltage signal depends on the temperature scanning rate, and it cannot be detected when the temperature is changed slower than 0.03 K/min. This transient feature suggests the non-equilibrium property of the effect. Ginzburg-Landau model clarified the voltage peak by considering the emergence of Cooper pairs of relatively lower free energy in superconducting W contact and the non-equilibrium diffusion of Cooper pairs and quasiparticles.
基金Supported by DST-FIST Project.financial support from DST-FIST, Government of India
文摘The effect of terminal groups on the electron transport through metal-molecule-metal system has been investigated using nonequilibrium Green's function (NEGF) formalism combined with extended Huckel theory (EHT). Au-molecule-Au junctions are constructed with borazine and BCN unit structure as core molecule and sulphur (S), oxygen (O), selenium (Se) and cyano-group (CN) as terminal groups. The electron transport characteristics of the borazine and BCN molecular systems are analyzed through the transmission spectra and the current-voltage curve. The results demonstrate that the terminal groups modifying the transport behaviors of these systems in a controlled way. Our result shows that, selenium is the best linker to couple borazine to Au electrode and oxygen is the best one to couple BCN to Au electrode. Furthermore, the results of borazine systems are compared with that of BCN molecular systems and are discussed. Simulation results show that the conductance through BCN molecular systems is four times larger than the borazine molecular systems. Negative differential resistance behavior is observed with borazine-CN system and the saturation feature appears in BCN systems.
基金Supported by the Natural Science Foundation of Shaanxi Province of China under Grant No. 2009JM1007
文摘The equilibrium geometries, potential energy curves, spectroscopic dissociation energies of the ground and low-lying electronic states of He2, He2^+ and He2^++ are calculated using symmetry adapted cluster/symmetry adapted cluster-configuration interaction (SAC/SAC-CI) method with the basis sets CC-PV5Z. The corresponding dissociation limits for all states are derived based on atomic and molecular reaction statics. The analytical potential energy functions of these states are fitted with Murrell-Sorbie potential energy function from our calculation results. The spectroscopic constants Be, αe, ωe, and ωeχe of these states are calculated through the relationship between spectroscopic data and analytical energy function, which are in well agreement with the experimental data. In addition, the origin of the energy barrier in the ground state X^I∑9^+ of He2^++ energy curve are explained using the avoided crossing rules of valence bond model.