Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage

被引：8

作者：

Wang, L. H. ^{[2
]}

Guo, Y. ^{[1
]}

Ding, B. J. ^{[3
,4
]}

机构：

[1] Shanxi Datong Univ, Inst Appl Chem, Datong 037009, Peoples R China

[2] Shanxi Datong Univ, Dept Phys, Datong 037009, Peoples R China

[3] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

[4] Xi An Jiao Tong Univ, Sch Sci, Xian 710049, Shaanxi, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 18期

基金：

中国国家自然科学基金;

关键词：

Density functional theory; Non-equilibrium Green's function; Electronic transport property; Negative differential resistance; SINGLE-MOLECULE CONDUCTANCE; COMPLEXES X-AT-C20F20 X; CARBON NANOTUBE; JUNCTIONS; RECTIFICATION; TRANSISTOR; SURFACES; EXCHANGE; CONTACT; THIOL;

D O I：

10.1016/j.physb.2011.06.016

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Carrying out theoretical calculations using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with density functional theory, we investigate the effect of the center encapsulation of Li atom on the electronic transport properties of C20F20 cage sandwiched between two bulk gold electrodes. The results show that the electrical conductivity of the endohedral complex Li@C20F20 becomes better than that of the empty C20F20 in the bias voltages ranging from 0 to 1.2 V. The novel negative differential resistance behavior in the I-V characteristic curves can be observed by inserting Li atom into C20F20 cage. The mechanism for the negative differential resistance behavior of Li@C20F20 is suggested. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：3442 / 3445

页数：4

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