First-principles calculation of the conductance of the Al-C60-Al junction

被引：11

作者：

Huang, B ^{[1
]}

Zhang, JX ^{[1
]}

Li, R ^{[1
]}

Shen, ZY ^{[1
]}

Hou, SM ^{[1
]}

Zhao, XY ^{[1
]}

Xue, ZQ ^{[1
]}

Wu, QD ^{[1
]}

机构：

[1] Peking Univ, Sch Elect Engn & Comp Sci, Minist Educ, Key Lab Phys & Chem Nanodevices, Beijing 100871, Peoples R China

来源：

ACTA PHYSICO-CHIMICA SINICA | 2006年 / 22卷 / 02期

关键词：

Al-C60Al molecule junction; electron transport; density functional theory; Green's function method;

D O I：

10.3866/PKU.WHXB20060207

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The conductance of an Al-C-60-Al molecule junction is calculated using a density functional theory combined with Green's function method. When the molecule is connected to the electrodes and allowed to relax, resonant conductance is the main feature of the transport properties of the Al-C-60-Al molecule junction. The conductance around the Fermi level is determined to be about 1.14G(0) (G(0)=2e(2)/h). Analysis of the density of states projected onto the frontier molecular orbitals of the C. molecule shows that electron transport occurs primarily through the lowest unoccupied molecular orbital (LUMO) and the second lowest unoccupied molecular orbital (LUMO+1) of C-60. The dependence of the junction conductance on the distance between the C-60 molecule and the electrodes is also discussed.

引用

页码：161 / 166

页数：6

共 42 条

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