The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that...The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.展开更多
One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN, and transition metal dichalcogenides, which exhibit striking transport and mechanic...One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN, and transition metal dichalcogenides, which exhibit striking transport and mechanical properties. How- ever, atomic chains of black phosphorus （BP）, an emerging electronic and optoelectronic material, is yet to be investigated. Here, we comprehensively considered the geometry stability of six categories of infinite BP atomic chains, transitions among them, and their electronic structures. These categories include mono- and dual-atomic linear, armchair, and zigzag chains. Each zigzag chain was found to be the most stable in each category with the same chain width. The mono-atomic zigzag chain was predicted as a Dirac semi-metal. In addition, we proposed prototype structures of suspended and sup- ported finite atomic chains. It was found that the zigzag chain is, again, the most stable form and could be transferred from mono-atomic armchair chains. An orientation dependence was revealed for supported armchair chains that they prefer an angle of roughly 35°-37° perpendicular to the BP edge, corresponding to the [110] direction of the substrate BP sheet. These results may promote successive research on mono- or few-atomic chains of BP and other two-dimensional materials for unveiling their unexplored physical properties.展开更多
In the generalized gradient approximation, the energy and electronic structure are investigated for a single copper atomic chain wrapped in （4, 4）, （5, 5） and （6, 6） armchair carbon nanotubes by using the first-...In the generalized gradient approximation, the energy and electronic structure are investigated for a single copper atomic chain wrapped in （4, 4）, （5, 5） and （6, 6） armchair carbon nanotubes by using the first-principles projector-augmented wave potential within the framework of density functional theory. The results show that the （4, 4） and （5, 5） tubes are too narrow to wrap a Cu chain, but the （6, 6） tube is nearly ideal to wrap a Cu chain on its centre axis. Wider tubes are anticipated to wrap more than one Cu chain spontaneously with forces amounting to a fraction of a nanonewton. Although the tube-chain interaction decreases with the increase of the tube diameter of （4, 4）, （5, 5） and （6, 6） successively, the charge density of the Cu@（6, 6） combined system still does not show complete superposition of that of the pristine （6, 6） tube and Cu chain. Successively reducing the restrictions of （4, 4）, （5, 5） and （6, 6） tubes on the Cu chain leads to a reduction in shift of the highest peak of the Cu chain towards lower energies, that is from -0.5177 eV of the isolated Cu chain to -1.36785 eV, -0.668 eV and -0.588 eV for the Cu@（4, 4）, Cu@（5, 5） and Cu@（6, 6） systems, respectively. In reverse, the strong metallic character of the Cu chain also enhances the metallic character of the combined systems so that the broader pseudogaps of the pristine carbon nanotubes around the Fermi level change into the narrow pseudogaps of the combined systems.展开更多
We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a corr...We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.展开更多
Tight-binding electron-ion dynamics of carbon chains pumped by intense laser pulses are performed to study the interactions between monatomic carbon chains and lasers.Laser-induced distortions of carbon chains,which a...Tight-binding electron-ion dynamics of carbon chains pumped by intense laser pulses are performed to study the interactions between monatomic carbon chains and lasers.Laser-induced distortions of carbon chains,which are enhanced by a long wavelength laser,are investigated.The carbon chains with a strong laser beam focused on one terminal are simulated to study the disturbance of electronic states.By the superposition of delocalized π band states,the disturbance propagates from the illuminated area to the non-illuminated area in a velocity ofabout 106 m/s at 0 K,and this velocity is weakened at room temperature due to the localization effect of thermal fluctuation.展开更多
The long-range structure of konjac glucomannan(KGM)is studied by using laser light scatter(LLS), gel permeation chromatography(GPC)and method of viscosidity. The weight-average molecular weight(Mw), root-mean-square r...The long-range structure of konjac glucomannan(KGM)is studied by using laser light scatter(LLS), gel permeation chromatography(GPC)and method of viscosidity. The weight-average molecular weight(Mw), root-mean-square ratio of gyration[(S2)1/2], second viral coefficient(A2)and multi-dispersion coefficient(Mw/Mn)are 1.04×106, 105. 0±0. 9 nm,(-1. 59±0.28)×10-3 mol ml g-2 and 1.015±0.003, respectively. Mark-Houwink equation is established as [η] = 5. 96×10-2Mw0.73 and the molecular chain parameters are as follows: ML=982. 82 nm-1, Lp = 27. 93 nm, d = 0. 74 nm, h = 0. 26 nm, L = l 054.11 nm. Further more molecular chain morphology of KGM is studied by using atom force microscope(AFM)and transmission electronic microscope(TEM), and the result shows that the KGM molecular is an extending semi-flexible linear chain without branch. Therefore, the image of molecular chain morphology confirms the deduction drawn by Mark-Houwink equation and molecular chain parameters.展开更多
In this paper the influence of a knot on the structure of a polymethylene （PM） strand in the tensile process is investigated by using the steered molecular dynamics （SMD） method. The gradual increasing of end-to-e...In this paper the influence of a knot on the structure of a polymethylene （PM） strand in the tensile process is investigated by using the steered molecular dynamics （SMD） method. The gradual increasing of end-to-end distance, R, results in a tighter knot and a more stretched contour. That the break in a knotted rope almost invariably occurs at a point just outside the ＇entrance＇ to the knot, which has been shown in a good many experiments, is further theoretically verified in this paper through the calculation of some structural and thermodynamic parameters. Moreover, it is found that the analyses on bond length, torsion angle and strain energy can facilitate to the study of the localization and the size of a knot in the tensile process. The symmetries of torsion angles, bond lengths and bond angles in the knot result in the whole symmetry of the knot in microstructure, thereby adapting itself to the strain applied. Additionally, the statistical property of the force-dependent average knot size illuminates in detail the change in size of a knot with force f, and therefore the minimum size of the knot in the restriction of the potentials considered in this work for a PM chain is deduced. At the same time, the difference in response to uniaxial strain, between a knotted PM strand and an unknotted one is also investigated. The force-extension profile is easily obtained from the simulation. As expected, for a given f, the knotted chain has an R significantly smaller than that of an unknotted polymer. However, the scaled difference becomes less pronounced for larger values of N, and the results for longer chains approach those of the unknotted chains.展开更多
Tapping mode atomic force microscope has been applied to observe single-chain PMMA particles which were stored for six months at room temperature after sprayed hom very dilute solutions in good solvents, good/poor mix...Tapping mode atomic force microscope has been applied to observe single-chain PMMA particles which were stored for six months at room temperature after sprayed hom very dilute solutions in good solvents, good/poor mixed solvents, and a theta solvent. Monodisperse PMMA standards of molecular weights ranging from 7.90 x 10(4) to 1.3 x 10(6) were used to investigate the effect of molecular weight on the size of the single-chain PMMA particles. These single-chain particles showed close to spherical shapes. The morphology of single-chain PMMA particles of a given molecular weight was found to be identical in spite of different solvents used for solution spraying. Molecular weight dependence of the particle dimension was also found. The diameters of single-chain PMMA particles after correction of tip-geometry effect were compared to the values estimated from molecular weight and density.展开更多
A novel coordination polymer of [Ca(2-OPA)2(H2O)2]n (2-OPA-=2-oxo-1(4H)-pyridineacetate anion) was synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. The title complex cr...A novel coordination polymer of [Ca(2-OPA)2(H2O)2]n (2-OPA-=2-oxo-1(4H)-pyridineacetate anion) was synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. The title complex crystallizes in orthorhombic with space group Pna21, a=0.799 96(16) nm, b=0.823 77(16) nm, c=2.415 3(5) nm, V=1.591 6(6) nm3, Z=4, R=0.030 3, wR=0.070 0. The Ca atom is eight-coordinated by six O atoms of four 2-OPA- ligands and two water molecules, and displays a dodecahedron coordination geometry. Each 2-OPA- ligand bridges two adjacent Ca atoms, forming a infinite chain along the a direction. The Ca...Ca distance is 0.4102 2(8)nm. A two-dimensional supramolecular framework is further constructed by the hydrogen bonds and the weak π-π interactions. The results of TG analysis show the chain structure of the title complex was stable under 297.5 ℃. CCDC: 251669.展开更多
基金ACKN0WLEDGMENT This work was supported by the National Natural Science Foundation of China （No.10374076） and the Natural Science Foundation of Fujian Province （No.E0320001）.
文摘The structural stabilities and electronic structures of Ga atomic chains are studied by the first-principles plane wave pseudopotential method based on the density functional theory. The present calculations show that gallium can form planar chains in linear-, zigzag- and ladder-form one-dimensional structures. The most stable one among the studied structures is the zigzag chain with a unit cell rather close to equilateral triangles with four nearest neighbors, and all the other structures are metastable. The relative structural stability, the energy bands and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effect.
基金Project supported by the National Natural Science Foundation of China(Gant Nos.11274380,91433103,11622437,and 61674171)the Fundamental Research Funds for the Central Universities,China+1 种基金the Research Funds of Renmin University of China(Grant No.16XNLQ01)supported by the Outstanding Innovative Talents Cultivation Funded Programs 2016 of Renmin University of China
文摘One-dimensional mono- or few-atomic chains were successfully fabricated in a variety of two-dimensional materials, like graphene, BN, and transition metal dichalcogenides, which exhibit striking transport and mechanical properties. How- ever, atomic chains of black phosphorus （BP）, an emerging electronic and optoelectronic material, is yet to be investigated. Here, we comprehensively considered the geometry stability of six categories of infinite BP atomic chains, transitions among them, and their electronic structures. These categories include mono- and dual-atomic linear, armchair, and zigzag chains. Each zigzag chain was found to be the most stable in each category with the same chain width. The mono-atomic zigzag chain was predicted as a Dirac semi-metal. In addition, we proposed prototype structures of suspended and sup- ported finite atomic chains. It was found that the zigzag chain is, again, the most stable form and could be transferred from mono-atomic armchair chains. An orientation dependence was revealed for supported armchair chains that they prefer an angle of roughly 35°-37° perpendicular to the BP edge, corresponding to the [110] direction of the substrate BP sheet. These results may promote successive research on mono- or few-atomic chains of BP and other two-dimensional materials for unveiling their unexplored physical properties.
基金Project supported by the State Key Development Program for Basic Research of China (Grant No 2004CB619302)
文摘In the generalized gradient approximation, the energy and electronic structure are investigated for a single copper atomic chain wrapped in （4, 4）, （5, 5） and （6, 6） armchair carbon nanotubes by using the first-principles projector-augmented wave potential within the framework of density functional theory. The results show that the （4, 4） and （5, 5） tubes are too narrow to wrap a Cu chain, but the （6, 6） tube is nearly ideal to wrap a Cu chain on its centre axis. Wider tubes are anticipated to wrap more than one Cu chain spontaneously with forces amounting to a fraction of a nanonewton. Although the tube-chain interaction decreases with the increase of the tube diameter of （4, 4）, （5, 5） and （6, 6） successively, the charge density of the Cu@（6, 6） combined system still does not show complete superposition of that of the pristine （6, 6） tube and Cu chain. Successively reducing the restrictions of （4, 4）, （5, 5） and （6, 6） tubes on the Cu chain leads to a reduction in shift of the highest peak of the Cu chain towards lower energies, that is from -0.5177 eV of the isolated Cu chain to -1.36785 eV, -0.668 eV and -0.588 eV for the Cu@（4, 4）, Cu@（5, 5） and Cu@（6, 6） systems, respectively. In reverse, the strong metallic character of the Cu chain also enhances the metallic character of the combined systems so that the broader pseudogaps of the pristine carbon nanotubes around the Fermi level change into the narrow pseudogaps of the combined systems.
基金Supported by the Chun-Tsung Fundthe National Natural Science Foundation of China under Grant Nos 11272009 and 11521202
文摘We propose accurate boundary treatments for a heterogeneous atomic chain, in terms of matching boundary conditions （MBCs）. The main challenge lies in reproducing the physical reflection across the boundary to a correct amount. With reflection coefficients we demonstrate that the accuracy is improved when more atoms are used under the boundary condition. The inclusion of an atom in the embedded sublattice B may considerably enhance the performance. Numerical testing illustrates the effectiveness of the proposed MBCs.
文摘Tight-binding electron-ion dynamics of carbon chains pumped by intense laser pulses are performed to study the interactions between monatomic carbon chains and lasers.Laser-induced distortions of carbon chains,which are enhanced by a long wavelength laser,are investigated.The carbon chains with a strong laser beam focused on one terminal are simulated to study the disturbance of electronic states.By the superposition of delocalized π band states,the disturbance propagates from the illuminated area to the non-illuminated area in a velocity ofabout 106 m/s at 0 K,and this velocity is weakened at room temperature due to the localization effect of thermal fluctuation.
文摘The long-range structure of konjac glucomannan(KGM)is studied by using laser light scatter(LLS), gel permeation chromatography(GPC)and method of viscosidity. The weight-average molecular weight(Mw), root-mean-square ratio of gyration[(S2)1/2], second viral coefficient(A2)and multi-dispersion coefficient(Mw/Mn)are 1.04×106, 105. 0±0. 9 nm,(-1. 59±0.28)×10-3 mol ml g-2 and 1.015±0.003, respectively. Mark-Houwink equation is established as [η] = 5. 96×10-2Mw0.73 and the molecular chain parameters are as follows: ML=982. 82 nm-1, Lp = 27. 93 nm, d = 0. 74 nm, h = 0. 26 nm, L = l 054.11 nm. Further more molecular chain morphology of KGM is studied by using atom force microscope(AFM)and transmission electronic microscope(TEM), and the result shows that the KGM molecular is an extending semi-flexible linear chain without branch. Therefore, the image of molecular chain morphology confirms the deduction drawn by Mark-Houwink equation and molecular chain parameters.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 20274040,20574052 and 20774066)the Program for New Century Excellent Talents in University,China (Grant No NCET-05-0538)the Natural Science Foundation of Zhejiang Province,China (Grant No R404047)
文摘In this paper the influence of a knot on the structure of a polymethylene （PM） strand in the tensile process is investigated by using the steered molecular dynamics （SMD） method. The gradual increasing of end-to-end distance, R, results in a tighter knot and a more stretched contour. That the break in a knotted rope almost invariably occurs at a point just outside the ＇entrance＇ to the knot, which has been shown in a good many experiments, is further theoretically verified in this paper through the calculation of some structural and thermodynamic parameters. Moreover, it is found that the analyses on bond length, torsion angle and strain energy can facilitate to the study of the localization and the size of a knot in the tensile process. The symmetries of torsion angles, bond lengths and bond angles in the knot result in the whole symmetry of the knot in microstructure, thereby adapting itself to the strain applied. Additionally, the statistical property of the force-dependent average knot size illuminates in detail the change in size of a knot with force f, and therefore the minimum size of the knot in the restriction of the potentials considered in this work for a PM chain is deduced. At the same time, the difference in response to uniaxial strain, between a knotted PM strand and an unknotted one is also investigated. The force-extension profile is easily obtained from the simulation. As expected, for a given f, the knotted chain has an R significantly smaller than that of an unknotted polymer. However, the scaled difference becomes less pronounced for larger values of N, and the results for longer chains approach those of the unknotted chains.
基金This work was supported by The National Key Project for Fundamental Research"Macromolecular Condensed State".
文摘Tapping mode atomic force microscope has been applied to observe single-chain PMMA particles which were stored for six months at room temperature after sprayed hom very dilute solutions in good solvents, good/poor mixed solvents, and a theta solvent. Monodisperse PMMA standards of molecular weights ranging from 7.90 x 10(4) to 1.3 x 10(6) were used to investigate the effect of molecular weight on the size of the single-chain PMMA particles. These single-chain particles showed close to spherical shapes. The morphology of single-chain PMMA particles of a given molecular weight was found to be identical in spite of different solvents used for solution spraying. Molecular weight dependence of the particle dimension was also found. The diameters of single-chain PMMA particles after correction of tip-geometry effect were compared to the values estimated from molecular weight and density.
文摘A novel coordination polymer of [Ca(2-OPA)2(H2O)2]n (2-OPA-=2-oxo-1(4H)-pyridineacetate anion) was synthesized and characterized by elemental analysis, IR, TG and single crystal X-ray diffraction. The title complex crystallizes in orthorhombic with space group Pna21, a=0.799 96(16) nm, b=0.823 77(16) nm, c=2.415 3(5) nm, V=1.591 6(6) nm3, Z=4, R=0.030 3, wR=0.070 0. The Ca atom is eight-coordinated by six O atoms of four 2-OPA- ligands and two water molecules, and displays a dodecahedron coordination geometry. Each 2-OPA- ligand bridges two adjacent Ca atoms, forming a infinite chain along the a direction. The Ca...Ca distance is 0.4102 2(8)nm. A two-dimensional supramolecular framework is further constructed by the hydrogen bonds and the weak π-π interactions. The results of TG analysis show the chain structure of the title complex was stable under 297.5 ℃. CCDC: 251669.
