用从头算理论和弹性散射格林函数的方法,计算了萘分子与金原子团簇组成的扩展分子体系的电子结构及其电导和电流.计算结果表明,官能团位置选择的不同,将影响扩展分子电输运轨道的类型以及分子与电极的耦合程度,进而使分子器件的电输运性质表现各异.
参考文献
| [1] | Nazin GV.;Qiu XH.;Ho W. .Visualization and spectroscopy of a metal-molecule-metal bridge[J].Science,2003(5642):77-81. |
| [2] | Dadosh, T;Gordin, Y;Krahne, R;Khivrich, I;Mahalu, D;Frydman, V;Sperling, J;Yacoby, A;Bar-Joseph, I .Measurement of the conductance of single conjugated molecules[J].Nature,2005(7051):677-680. |
| [3] | Tian, J.-H.;Yang, Y.;Zhou, X.-S.;Sch?llhorn, B.;Maisonhaute, E.;Chen, Z.-B.;Yang, F.-Z.;Chen, Y.;Amatore, C.;Mao, B.-W.;Tian, Z.-Q. .Electrochemically assisted fabrication of metal atomic wires and molecular junctions by MCBJ and STM-BJ methods[J].Chemphyschem: A European journal of chemical physics and physical chemistry,2010(13):2745-2755. |
| [4] | Richard J. Nichols;Wolfgang Haiss;Simon J. Higgins .The experimental determination of the conductance of single molecules[J].Physical chemistry chemical physics: PCCP,2010(12):2801-2815. |
| [5] | Martin, S.;Haiss, W.;Higgins, S.J.;Nichols, R.J. .The impact of E-Z photo-isomerization on single molecular conductance[J].Nano letters,2010(6):2019-2023. |
| [6] | Kamenetska, M.;Quek, S.Y.;Whalley, A.C.;Steigerwald, M.L.;Choi, H.J.;Louie, S.G.;Nuckolls, C.;Hybertsen, M.S.;Neaton, J.B.;Venkataraman, L. .Conductance and geometry of pyridine-linked single-molecule junctions[J].Journal of the American Chemical Society,2010(19):6817-6821. |
| [7] | Kockmann, D;Poelsema, B;Zandvliet, HJW .Transport through a Single Octanethiol Molecule[J].Nano letters,2009(3):1147-1151. |
| [8] | van der Molen SJ;Liao JH;Kudernac T;Agustsson JS;Bernard L;Calame M;van Wees BJ;Feringa BL;Schonenberger C .Light-Controlled Conductance Switching of Ordered Metal-Molecule-Metal Devices[J].Nano letters,2009(1):76-80. |
| [9] | Wang, B.;Wei, Y.;Wang, J. .First-principles calculation of the Andreev conductance of carbon wires[J].Physical review, B. Condensed matter and materials physics,2012(3):035414-1-035414-5. |
| [10] | Chuan-Kui Wang;Yi Luo .Current-voltage characteristics of single molecular junction: Dimensionality of metal contacts[J].The Journal of Chemical Physics,2003(9):4923-4928. |
| [11] | 李英德.芳烃体系分子导线的理论研究[J].功能材料与器件学报,2010(06):542-547. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%