Ab initio study of radial deformation plus vacancy on carbon nanotubes: Energetics and electronic properties

被引：43

作者：

Fagan, SB ^{[1
]}

da Silva, LB ^{[1
]}

Mota, R ^{[1
]}

机构：

[1] Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil

来源：

NANO LETTERS | 2003年 / 3卷 / 03期

关键词：

D O I：

10.1021/nl0340374

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The effects of radial deformation and single vacancy on the electronic properties of a single-wall carbon nanotube are studied through ab initio method. Different paths are considered: the tube is deformed and subsequently a vacancy is produced, or a vacancy is created and the tube is deformed later. The involved energies, band structures, and densities of states following several paths are discussed, and a simple way to induce fundamental changes on the electronic properties is proposed.

引用

页码：289 / 291

页数：3

共 19 条

[1]

Artacho E, 1999, PHYS STATUS SOLIDI B, V215, P809, DOI 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO

[2]

2-0

[3] Electronic and structural properties of silicon-doped carbon nanotubes [J].

Baierle, RJ ;

Fagan, SB ;

Mota, R ;

da Silva, AJR ;

Fazzio, A .

PHYSICAL REVIEW B, 2001, 64 (08) :854131-854134

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5]

Dresselhaus M.S., 2000, Carbon Nanotubes: Synthesis, Structure, Properties, and Application

[6] Functionalization of carbon nanotubes through the chemical binding of atoms and molecules [J].

Fagan, SB ;

da Silva, AJR ;

Mota, R ;

Baierle, RJ ;

Fazzio, A .

PHYSICAL REVIEW B, 2003, 67 (03)

[7] Reversible band-gap engineering in carbon nanotubes by radial deformation -: art. no. 155410 [J].

Gülseren, O ;

Yildirim, T ;

Ciraci, S ;

Kiliç, Ç .

PHYSICAL REVIEW B, 2002, 65 (15) :1554101-1554107

[8] Tunable adsorption on carbon nanotubes -: art. no. 116802 [J].

Gülseren, O ;

Yildirim, T ;

Ciraci, S .

PHYSICAL REVIEW LETTERS, 2001, 87 (11) :116802-1

[9] Effect of bending and vacancies on the conductance of carbon nanotubes [J].

Hansson, A ;

Paulsson, M ;

Stafström, S .

PHYSICAL REVIEW B, 2000, 62 (11) :7639-7644

[10] Conductance of carbon nanotubes with a vacancy [J].

Igami, M ;

Nakanishi, T ;

Ando, T .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1999, 68 (03) :716-719

← 1 2 →