利用密度泛函理论计算了共扼分子2-氨基-5-硝基-1, 4-二乙炔基-4′-苯硫醇基苯的电子结构, 并利用弹性散射格林函数方法研究了该分子与金表面形成的分子线的伏-安特性. 该工作将有利于未来分子电子学器件的设计.
参考文献
[1] | Bumm L A, Arnold J J, Cygan M T, et al. Are Single Molecular Wires Conducting?[J]. Science, 1996, 271: 1 705. |
[2] | Cui X D, Primak A, Zarate X, et al. Reproducible Measurement of Single-molecule Conductivity[J]. Science, 2001, 294: 571. |
[3] | Mujica V, Kemp M, Ratner M A. Electron Conduction in Molecular Wire.Ⅰ. A Scattering Formalism[J]. J Chem Phys, 1994, 101(8): 6 849; Electron Conduction in Molecular Wire.Ⅱ. Application to Scanning Tunneling Microscopy[J]. J Chem Phys, 1994, 101(8): 6 856. |
[4] | Tian W, Datta S, Hong S, et al. Conductance Spectra of Molecular Wires[J]. J Chem Phys, 1998, 109(7): 2 874. |
[5] | Ventra M D, Pantelides S T, Lang N D. First-principle Calculation of Transport Properties of a Molecular Device[J]. Phys Rev Lett, 2000, 84(5): 979. |
[6] | Wang C K, Fu Y, Luo Y. A Quantum Chemistry Approach for Current-voltage Characterization of Molecular Junctions[J]. Phys Chem Phys, 2001, 3: 5 017. |
[7] | Economou E N. Green′s Functions in Quantum Physics[M]. Berlin: Springer, 1990. |
[8] | Yaliraki S N, Roitberg A E, Gonzalez C, et al. The Injecting Energy at Molecule/metal Interfaces: Implications for Conductance of Molecular Junctions from an ab initio Molecular Description[J]. J Chem Phys, 1999, 111(15): 6 997. |
[9] | Mujica V, Kemp M, Ratner M A. Electron Conduction in Molecular Wire.Ⅰ. A Scattering Formalism[J]. J Chem Phys, 1994, 101(8): 6 849; Electron Conduction in Molecular Wire.Ⅱ. Application to Scanning Tunneling Microscopy[J]. J Chem Phys, 1994, 101(8): 6 856. |
[10] | Mujica V, Kemp M, Ratner M A. Electron Conduction in Molecular Wire.Ⅰ. A Scattering Formalism[J]. J Chem Phys, 1994, 101(8): 6 849; Electron Conduction in Molecular Wire.Ⅱ. Application to Scanning Tunneling Microscopy[J]. J Chem Phys, 1994, 101(8): 6 856. |
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%