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侯士敏, Shimin Hou *, Jing Ning, Ziyong Shen, Xingyu Zhao, Zengquan Xue
Chemical Physics 327(2006)1-9,-0001,():
-1年11月30日
Two popular models of the gold-4,4 bipyridine (44BPD)-gold molecular junction, i.e., the direct contact of the 44BPD molecule with the Au(111) surface and the intermediary contact through one extra gold atom on each side, were studied using density functional theory calculations under periodic boundary conditions. The relative position of the Fermi level is changed by the extra gold atom from well below the LUMO(lowest unoccupied molecular orbital) of the 44BPD molecule in the direct contact model to within the energy range of theLUMOin the intermediary contact model, indicating that the local structure of the contact can significantly affect the conducting characteristics of the junction. The dependence of the molecule–electrode interaction on the interface structure was also investigated in details.
Density functional theory, Molecular electronic devices, Interface structure
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侯士敏, Shimin Hou, * Rui Li, Zekan Qian, Jiaxing Zhang, Ziyong Shen, Xingyu Zhao, and Zenquan Xue
J. Phys. Chem. A 2005, 109, 8356-8360,-0001,():
-1年11月30日
Three types of 11-electron analytic effective core potentials (ECPs) and their corresponding double-ú and single-ú basis sets of gold are evaluated using density functional theory (DFT) calculations. We find that, compared with basis sets derived for use with Hatree-Fock-based Los Alamos (LANL1) and Ermler- Christiansen (EC) ECPs, the DFT-derived Troullier-Martins (TM) ECP together with a single-ú basis set (TMSZ) is more suitable to describe not only the interaction between gold atoms with a benzene-1,4-dithiolate molecule but also the electronic structure of an infinite 1-dimensional monatomic gold chain. Hence, TMSZ is the best single-ú basis set with an 11-electron ECP for gold available currently to be used in theoretical calculations on electrical properties of molecular electronic devices with DFT based Green's function method employing a finite analytic basis of local orbitals.
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侯士敏, Jing Ning, Zekan Qian, Rui Li, and Shimin Hou a)
,-0001,():
-1年11月30日
The conductance of a family of ruthenium-octene-ruthenium molecular junctions with different πconjugation are investigated using a fully self-consistent ab initio approach which combines thenonequilibrium Green's function formalism with density functional theory. Our calculationsdemonstrate that the continuity of the π conjugation in the contact region as well as along themolecular backbone affects the junction conductance significantly, showing the advantage of usingthe ruthenium-carbon double bond as the linkage of conjugated organic molecules.
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【期刊论文】Reversible, Nanometer-Scale Conductance Transitions in an Organic Complex
侯士敏, H.J. Gao, , K. Sohlberg, Z.Q. Xue, H.Y. Chen, S.M. Hou, L.P. Ma, X.W. Fang, S.J. Pang, and S.J. Pennycook
,-0001,():
-1年11月30日
Reversible conductance transitions are demonstrated on the molecular scale in a complex of 3-nitrobenzal malononitrile and 1,4-phenylenediamine, by application of local electric field pulses. Both macroscopic and local current-voltage (I-V) measurements show similar electrical bistability behavior. The mechanism of the electrical bistability is discussed.
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