The effects of O2 adsorbates on field emission properties of single-wall carbon nanotubes:: A density functional theory study

被引：40

作者：

Akdim, B

Duan, XF

Pachter, R ^{[1
]}

机构：

[1] USAF, Res Lab, ML, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA

[2] ASC, HP, Aeronaut Syst Ctr, Major Shared Resource Ctr High Performance Comp, Wright Patterson AFB, OH 45433 USA

来源：

NANO LETTERS | 2003年 / 3卷 / 09期

关键词：

D O I：

10.1021/nl034364b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We report a theoretical study on the effects of 02 adsorption at tips of single-wall carbon nanotubes for capped and uncapped geometries. Adsorption mechanisms that take place at the tip, also including the effects of an electric field, are described, highlighting configurations that alter emission properties. Changes in the first ionization potentials upon O-2 adsorption are consistent with the experimentally observed current suppression, demonstrating the usefulness of first principles calculations in understanding adsorption mechanisms, and the prediction of properties related to field emission.

引用

页码：1209 / 1214

页数：6

共 42 条

[1] Comparative theoretical study of single-wall carbon and boron-nitride nanotubes [J].