From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site i...From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site in the Ni1?xCoxCr2O4compounds.The origin of the position disorder of the Co ions is consistent with the similar ionic radii of the Co ion(0.65?)and theCr ion(0.62?)at B site.The FT-IR peak at about510cm?1shifts towards high frequency side with the increasing cobalt content.Itis resulted from the reduction of the cation?oxygen distance in the octahedron by the replacement of the Ni2+with the Co2+ions.Themagnetic measurement shows that Curie temperatures(TC)are75and90K for the compounds with x=0.2and0.8,respectively.展开更多
Expanding the optical absorption range of photocatalysts is still a key endeavor in graphitic carbon nitride(g-C_(3)N_(4))studies.Here,we report on a novel thiophene group extending the optical property,which is assig...Expanding the optical absorption range of photocatalysts is still a key endeavor in graphitic carbon nitride(g-C_(3)N_(4))studies.Here,we report on a novel thiophene group extending the optical property,which is assigned to n-π^(*)electronic transitions involving the two lone pairs on sulfur(TLPS).The as-prepared samples,denoted as CN-ThAx(where x indicates the amount of ThA added,mg),showed an additional absorption above 500 nm as compared to pristine g-C_(3)N_(4).Further,the thiophene group enhanced charge carrier separation to suppress e‒/h+pair recombination.The experimental results suggest that the thiophene group can obstruct the polymerization of melem to generate a large plane,thus exposing the lone electron pairs on the sulfur.The photocatalytic activity was evaluated in the decomposition of bisphenol A and H2 evolution.Compared with g-C_(3)N_(4),the optimized CN-ThA_(30) sample led to a 6.6-and 2-fold enhancement of the degradation and H2 generation rates,respectively.The CN-ThA_(30) sample allowed for synchronous H2 production and BPA decomposition.展开更多
Laser-induced fluorescence excitation spectra and dispersed fluorescence spectra of cobalt sulfide (COS) have been recorded in the energy range of 22400-24400 cm-1 (corresponding to 446-409 nm). A new electronic t...Laser-induced fluorescence excitation spectra and dispersed fluorescence spectra of cobalt sulfide (COS) have been recorded in the energy range of 22400-24400 cm-1 (corresponding to 446-409 nm). A new electronic transition progression with six vibronic bands, stemming from the X4AT/2 state of CoS, was identified and assigned to be [24.0014AT/2-X4A7/2. The new observed 4A state most probably originates from the core[10a2][47r3][lla2][153][57r3] electronic configuration. Strong perturbations are found to extensively exist in the transition bands of this new state. The rotational constants and lifetimes of these bands have been determined.展开更多
In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate...In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate vibrational sidebands with respect to the appropriate electronic transition.展开更多
The developed visualization methods of two dimensional (2D) site and three dimensional (3D) cube representations have been performed to show the orientation of transition dipole, charge transfer, and electron-hole...The developed visualization methods of two dimensional (2D) site and three dimensional (3D) cube representations have been performed to show the orientation of transition dipole, charge transfer, and electron-hole coherence in two-photon absorption (TPA). The 3D cube representations of transition density can reveal visually the orientation and strength of transition dipole moment, and charge different density show the orientation of charge transfer in TPA. The 2D site representation can reveal visually the electron-hole coherence in TPA. The combination of 2D site and 3D cube representations provide clearly inspect into the charge transfer process and the contribution of excited molecular segments for TPA.展开更多
In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique...In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.展开更多
In this study,density functional theory(DFT)and time-dependent density functional theory(TD-DFT)were used to investigate the effects of phosphorus atoms on intramolecular hydrogen bonds,charge distribution,frontier or...In this study,density functional theory(DFT)and time-dependent density functional theory(TD-DFT)were used to investigate the effects of phosphorus atoms on intramolecular hydrogen bonds,charge distribution,frontier orbitals,and electronic absorption spectrum peaks of phosphoheteroporphyrins(PP)and phosphoheterocorroles(PC).The data showed that the phosphorus site in the phosphorus porphyrin/corrole significantly lowered the highest occupied molecular orbital(HOMO)energy level and energy gap.The orbital energy levels of HOMO and HOMO-2 in PP21 and PC24 exhibited an elevation than that of the corresponding orbital energy levels of porphyrin/corrole,which facilitated the electron transition from the HOMO-2 to the lowest unoccupied molecular orbital and long-wavelength light absorption.In solvent conditions,the absorption wavelength of monophosphoporphyrins/monophosphocorroles exhibited significant redshift and were positively correlated with the decrease in solvent polarity.The results indicated that phosphoheteroporphyrin PP21 and phosphoheterocorrole PC24 had excellent electronic absorption spectra wavelengths in the visible light range,and might have a wide range of optoelectronic application potential.The above research data provided theoretical support for the screening and synthesis of heteroporphyrins and heterocorroles.展开更多
When semiconductor quantum wells(SQWs) interact with lasers,the group velocity of the low-intensity light pulse is studied theoretically.It is shown that by adjusting the parameters,slow light propagation of the probe...When semiconductor quantum wells(SQWs) interact with lasers,the group velocity of the low-intensity light pulse is studied theoretically.It is shown that by adjusting the parameters,slow light propagation of the probe field can be exhibited in such a system.Meanwhile,the probe absorption-gain spectra can be changed from absorption to zero,i.e.,electromagnetically induced transparency(EIT).It is easy to observe the light propagation experimentally,and it leads to potential applications in many fields of solid-state quantum information,for example,optical switching,detection and quantum computing.展开更多
基金Project(11264024)supported by the National Natural Science Foundation of ChinaProjects(2015MS0102,2015MS0524)supported by Natural Science Foundation of Inner Mongolia,China
文摘From the UV?Vis absorption spectra,the FT-IR absorption spectra and the Raman spectra,it is deduced that Co ionsprimarily occupy the tetrahedral(A)site,with a minor number of them entering into the octahedral(B)site in the Ni1?xCoxCr2O4compounds.The origin of the position disorder of the Co ions is consistent with the similar ionic radii of the Co ion(0.65?)and theCr ion(0.62?)at B site.The FT-IR peak at about510cm?1shifts towards high frequency side with the increasing cobalt content.Itis resulted from the reduction of the cation?oxygen distance in the octahedron by the replacement of the Ni2+with the Co2+ions.Themagnetic measurement shows that Curie temperatures(TC)are75and90K for the compounds with x=0.2and0.8,respectively.
文摘Expanding the optical absorption range of photocatalysts is still a key endeavor in graphitic carbon nitride(g-C_(3)N_(4))studies.Here,we report on a novel thiophene group extending the optical property,which is assigned to n-π^(*)electronic transitions involving the two lone pairs on sulfur(TLPS).The as-prepared samples,denoted as CN-ThAx(where x indicates the amount of ThA added,mg),showed an additional absorption above 500 nm as compared to pristine g-C_(3)N_(4).Further,the thiophene group enhanced charge carrier separation to suppress e‒/h+pair recombination.The experimental results suggest that the thiophene group can obstruct the polymerization of melem to generate a large plane,thus exposing the lone electron pairs on the sulfur.The photocatalytic activity was evaluated in the decomposition of bisphenol A and H2 evolution.Compared with g-C_(3)N_(4),the optimized CN-ThA_(30) sample led to a 6.6-and 2-fold enhancement of the degradation and H2 generation rates,respectively.The CN-ThA_(30) sample allowed for synchronous H2 production and BPA decomposition.
文摘Laser-induced fluorescence excitation spectra and dispersed fluorescence spectra of cobalt sulfide (COS) have been recorded in the energy range of 22400-24400 cm-1 (corresponding to 446-409 nm). A new electronic transition progression with six vibronic bands, stemming from the X4AT/2 state of CoS, was identified and assigned to be [24.0014AT/2-X4A7/2. The new observed 4A state most probably originates from the core[10a2][47r3][lla2][153][57r3] electronic configuration. Strong perturbations are found to extensively exist in the transition bands of this new state. The rotational constants and lifetimes of these bands have been determined.
基金Supported by Key Program of National Natural Science Foundation of China under Grant No. 60931002National Natural Science Foundation of China under Grant No.10704001+3 种基金Anhui Provincial Natural Science Foundation under Grant No. 070412060the Major Program of the Education Department of Anhui Province under Grant No. KJ2010ZD08the Key Program of the Education Department of Anhui Province under Grant No. KJ2010A287the Personal Development Foundation of Anhui Province under Grant No. 2009Z022
文摘In this paper, we propose a scheme for generating an arbitrary three-dimensional pure state of vibrational motion of a trapped ion. Our scheme is based on a sequence of laser pulses, which are tuned to the appropriate vibrational sidebands with respect to the appropriate electronic transition.
基金This work was supported by the National Natural Science Foundation of China (No.10874234, No.20703064, and No.10604012). Authors thank Prof. Chuan-kui Wang for his valuable suggestions.
文摘The developed visualization methods of two dimensional (2D) site and three dimensional (3D) cube representations have been performed to show the orientation of transition dipole, charge transfer, and electron-hole coherence in two-photon absorption (TPA). The 3D cube representations of transition density can reveal visually the orientation and strength of transition dipole moment, and charge different density show the orientation of charge transfer in TPA. The 2D site representation can reveal visually the electron-hole coherence in TPA. The combination of 2D site and 3D cube representations provide clearly inspect into the charge transfer process and the contribution of excited molecular segments for TPA.
基金Supported by the National Natural Science Foundation of China under Grant No.50902110the National Aerospace Science Foundation of China under Grant No.2008ZF53058+3 种基金 the Specialized Research Foundation for Doctoral Program of Higher Education of China under Grant No.200806991032 the Doctorate Foundation of Northwestern Polytechnical University under Grant No.cx201005 the Northwestern Polytechnical University (NPU) Foundation for Fundamental Research under Grant No.NPU-FFR-W018108the 111 Project under Grant No.B08040
文摘In order to clarify the mechanism of optical transitions for cubic SrHfO_3, we have investigated the electronicstructure and optical properties of cubic SrHfO_3 using the plane-wave ultrasoft pseudopotential technique based on thefirst-principles density-functional theory (DFT).The ground-state properties, obtained by minimizing the total energy,are in favorable agreement with the previous work.From the band structure and charge densities as well as the theoryof crystal-field and molecular-orbital bonding, we have systematically studied how the optical transitions are affected bythe electronic structure and molecular orbitals.Our calculated complex dielectric function is in good agreement withthe experimental data and the optical transitions are in accord with the electronic structure.
基金the financial support from the National Natural Science Foundation of China(21601025,21571025,21601024)Scientific Research Projects in Universities of Education Department of Liaoning Province(LJKQZ2021168)the Subject Construction Project-the Interdisciplinary Project of Dalian University(DLUXK-2023-YB-007)Scientific Research Platform Project of Dalian University(202101ZD01).
文摘In this study,density functional theory(DFT)and time-dependent density functional theory(TD-DFT)were used to investigate the effects of phosphorus atoms on intramolecular hydrogen bonds,charge distribution,frontier orbitals,and electronic absorption spectrum peaks of phosphoheteroporphyrins(PP)and phosphoheterocorroles(PC).The data showed that the phosphorus site in the phosphorus porphyrin/corrole significantly lowered the highest occupied molecular orbital(HOMO)energy level and energy gap.The orbital energy levels of HOMO and HOMO-2 in PP21 and PC24 exhibited an elevation than that of the corresponding orbital energy levels of porphyrin/corrole,which facilitated the electron transition from the HOMO-2 to the lowest unoccupied molecular orbital and long-wavelength light absorption.In solvent conditions,the absorption wavelength of monophosphoporphyrins/monophosphocorroles exhibited significant redshift and were positively correlated with the decrease in solvent polarity.The results indicated that phosphoheteroporphyrin PP21 and phosphoheterocorrole PC24 had excellent electronic absorption spectra wavelengths in the visible light range,and might have a wide range of optoelectronic application potential.The above research data provided theoretical support for the screening and synthesis of heteroporphyrins and heterocorroles.
基金supported by the National Natural Science Foundation of China (Nos.61008063,10904015 and 10547108)the Key Project of the National Natural Science Foundation of China (No.60837004)
文摘When semiconductor quantum wells(SQWs) interact with lasers,the group velocity of the low-intensity light pulse is studied theoretically.It is shown that by adjusting the parameters,slow light propagation of the probe field can be exhibited in such a system.Meanwhile,the probe absorption-gain spectra can be changed from absorption to zero,i.e.,electromagnetically induced transparency(EIT).It is easy to observe the light propagation experimentally,and it leads to potential applications in many fields of solid-state quantum information,for example,optical switching,detection and quantum computing.