Electronic transport through a CNT-Pseudopeptide-CNT hybrid material

被引：7

作者：

Bruque, N

Pandey, RR ^{[1
]}

Lake, RK

Wang, H

Lewis, JP

机构：

[1] Univ Calif Riverside, Dept Elect Engn, Riverside, CA 92521 USA

[2] Brigham Young Univ, Dept Phys & Astron, Provo, UT 84602 USA

来源：

MOLECULAR SIMULATION | 2005年 / 31卷 / 12期

基金：

美国国家科学基金会;

关键词：

NEGF; fireball; DFT; electron-transfer; CNT; peptide;

D O I：

10.1080/08927020500323879

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：

We present electron transmission studies on a pseudopeptide fragment (P) linking two (10,0) semi-infinite carbon nanotubes (CNTs). Calculations are performed using the non-equilibrium Green function formalism (NEGF) implemented within the tight-binding molecular dynamics density functional theory code FIREBALL. Results are compared with the transmission for an ideal (10,0) infinite CNT and a hydrogen passivated CNT-pseudopeptide-CNT (CNT-P-CNT) structure. The transmission spectrum indicates that the pseudopeptide fragment acts as a good bridge for hole transfer and strongly suppresses electron transfer.

引用

页码：859 / 864

页数：6

共 37 条

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