The formation mechanism for the equilateral triangle structure of the He-3(+) cluster is proposed. The curve of the total energy versus the internuclear distance R for this structure has been calculated by the method ...The formation mechanism for the equilateral triangle structure of the He-3(+) cluster is proposed. The curve of the total energy versus the internuclear distance R for this structure has been calculated by the method of a modified arrangement channel quantum mechanics. The result shows that the curve has a minimal -7.81373 a. u at R = 1.55 a(0). The binding energy of He-3(+) with respect to He+He++He was calculated to be 0.1064 a.u. (about 2.89 eV). This means that the He-3(+) cluster may be formed in the equilateral triangle structure stably by the interaction of He+ with two helium atoms.展开更多
An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersio...An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersion quite accurately reproduces the first-principle calculation result over the entire Brillouin zone. The maximal deviation of the fifth-nearest tight-binding result from the first-principle result is only 6 meV for π band, and 25 meV for π＊ band. This 25 meV deviation is only one-tenth of the maximal deviation of the third-nearest tight-binding result. It is more important that the fitted parameters exponentially approach to zero as the distance between interacting atoms increases.展开更多
Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS （A C14H10 or anthracene） were generated via electrospray ionization, and characterized by magnetic-bottle photoelec- tron spectroscopy, velocity-map imagi...Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS （A C14H10 or anthracene） were generated via electrospray ionization, and characterized by magnetic-bottle photoelec- tron spectroscopy, velocity-map imaging （VMI） photoelectron spectroscopy, and quantum chemical calculations. The electron affinity （EA） and spin-orbit （SO） splitting of the APS＂ radical are determined from the photoelectron spectra and Franck-Condon factor simulations to be EA （2.62-4-0.05） eV and SO splitting （43-4-7） meV. VMI photoelectron images show strong and sharp peaks near the detachment threshold with an identical electron kinetic energy （eKE） of 17.9 meV at three different detachment wavelengths, which are therefore assigned to autodetachment from dipole-bound anion states. The B3LYP/6-31＋＋G（d,p） calculations indicate APS has a dipole moment of 3.31 Debye, large enough to support a dipole-bound electron.展开更多
We investigate a tight-binding model of the ruby lattice with Rashba spin-orbit coupling. We calculate the band structure of the lattice and evaluate the Z2 topological indices. According to the Z2 topological indices...We investigate a tight-binding model of the ruby lattice with Rashba spin-orbit coupling. We calculate the band structure of the lattice and evaluate the Z2 topological indices. According to the Z2 topological indices and the band structure, we present the phase diagrams of the lattice with different filling fractions. We findthat topological insulators occur in some range of parameters at 1/6, 1/3, 1/2, 2/3 and 5/6 filling fractions. We analyze and discuss the characteristics of these topological insulators and their edge states.展开更多
We propose a theoretical model of a nanoemitter for giga- and terahertz-range waves. The model is based on a peapod structure comprising a carbon nanotube with chiral indices （10, 10）. Three encapsulated and partial...We propose a theoretical model of a nanoemitter for giga- and terahertz-range waves. The model is based on a peapod structure comprising a carbon nanotube with chiral indices （10, 10）. Three encapsulated and partially polymerized fuUerene C60 molecules and a positively charged C60 fullerene are trapped inside the nanotube. The motion of the charged fullerene and the radiation frequency were controlled using an external electric field. Stable terahertz radiation at a frequency of 0.36 THz was produced at 300 K with an external electrical field of 10 V/μm. Stable radiation in the gigahertz range was observed at 50 K with an electric field below 10 V/m. A theoretical simulation was performed using the tight-binding molecular dynamics method with a description of the van der Waals interaction by the Morse potential. The system described by the theoretical model was experimentally observed.展开更多
The conductance spectra of a graphene ribbon and graphene-superconductor （G-S） junctions are investi- gated, using the tight-binding model and non-equilibrium Green＇s function formalism. It is found that the quanti...The conductance spectra of a graphene ribbon and graphene-superconductor （G-S） junctions are investi- gated, using the tight-binding model and non-equilibrium Green＇s function formalism. It is found that the quantized conductance related to graphene＇s edge-states is robust against perturbations in the model parameters for a graphene monolayer ribbon with the zigzag boundary. With appropriate a new bound state with odd-frequency symmetry is found in conductance amplitude is followed model parameter of the spin-orbit interaction strength, the G-S junction. An enhancement in the zero-energy展开更多
文摘The formation mechanism for the equilateral triangle structure of the He-3(+) cluster is proposed. The curve of the total energy versus the internuclear distance R for this structure has been calculated by the method of a modified arrangement channel quantum mechanics. The result shows that the curve has a minimal -7.81373 a. u at R = 1.55 a(0). The binding energy of He-3(+) with respect to He+He++He was calculated to be 0.1064 a.u. (about 2.89 eV). This means that the He-3(+) cluster may be formed in the equilateral triangle structure stably by the interaction of He+ with two helium atoms.
基金Supported from the Scientific Research Foundation of Henan University of Science and Technology under Grant Nos.2008ZY036Student Research Training Program 2009178, and 2009183
文摘An analytic expression for π and π＊ electronic structure of graphene is derived within the tight-binding approximation. Including up to fifth-nearest neighbors, the tight-binding description of electronic dispersion quite accurately reproduces the first-principle calculation result over the entire Brillouin zone. The maximal deviation of the fifth-nearest tight-binding result from the first-principle result is only 6 meV for π band, and 25 meV for π＊ band. This 25 meV deviation is only one-tenth of the maximal deviation of the third-nearest tight-binding result. It is more important that the fitted parameters exponentially approach to zero as the distance between interacting atoms increases.
基金supported by the U.S.Department of Energy(DOE),Office of Science,Office of Basic EnergySciences,Division of Chemical Sciences,Geosciences and Biosciences,and was performed using EMSLa national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory,which is operated by Battelle Memorial Institute for the DOEsupported by the National Science Foundation under Grant(No.CHE-1664799)
文摘Gaseous dibenzo-7-phosphanorbornadiene P-sulfide anions APS （A C14H10 or anthracene） were generated via electrospray ionization, and characterized by magnetic-bottle photoelec- tron spectroscopy, velocity-map imaging （VMI） photoelectron spectroscopy, and quantum chemical calculations. The electron affinity （EA） and spin-orbit （SO） splitting of the APS＂ radical are determined from the photoelectron spectra and Franck-Condon factor simulations to be EA （2.62-4-0.05） eV and SO splitting （43-4-7） meV. VMI photoelectron images show strong and sharp peaks near the detachment threshold with an identical electron kinetic energy （eKE） of 17.9 meV at three different detachment wavelengths, which are therefore assigned to autodetachment from dipole-bound anion states. The B3LYP/6-31＋＋G（d,p） calculations indicate APS has a dipole moment of 3.31 Debye, large enough to support a dipole-bound electron.
基金Supported by the National Natural Science Foundation of China under Grant Nos. 11004028 and 11274061
文摘We investigate a tight-binding model of the ruby lattice with Rashba spin-orbit coupling. We calculate the band structure of the lattice and evaluate the Z2 topological indices. According to the Z2 topological indices and the band structure, we present the phase diagrams of the lattice with different filling fractions. We findthat topological insulators occur in some range of parameters at 1/6, 1/3, 1/2, 2/3 and 5/6 filling fractions. We analyze and discuss the characteristics of these topological insulators and their edge states.
文摘We propose a theoretical model of a nanoemitter for giga- and terahertz-range waves. The model is based on a peapod structure comprising a carbon nanotube with chiral indices （10, 10）. Three encapsulated and partially polymerized fuUerene C60 molecules and a positively charged C60 fullerene are trapped inside the nanotube. The motion of the charged fullerene and the radiation frequency were controlled using an external electric field. Stable terahertz radiation at a frequency of 0.36 THz was produced at 300 K with an external electrical field of 10 V/μm. Stable radiation in the gigahertz range was observed at 50 K with an electric field below 10 V/m. A theoretical simulation was performed using the tight-binding molecular dynamics method with a description of the van der Waals interaction by the Morse potential. The system described by the theoretical model was experimentally observed.
基金Supported by the National Natural Science Foundation of China under Grant No.61271163
文摘The conductance spectra of a graphene ribbon and graphene-superconductor （G-S） junctions are investi- gated, using the tight-binding model and non-equilibrium Green＇s function formalism. It is found that the quantized conductance related to graphene＇s edge-states is robust against perturbations in the model parameters for a graphene monolayer ribbon with the zigzag boundary. With appropriate a new bound state with odd-frequency symmetry is found in conductance amplitude is followed model parameter of the spin-orbit interaction strength, the G-S junction. An enhancement in the zero-energy
