Determination of Local Chirality in Irregular Single-Walled Carbon Nanotubes Based on Individual Hexagons

被引：4

作者：

Kim, Joonghan ^{[1
]}

Irle, Stephan ^{[2
,3
]}

Morokuma, Keiji ^{[1
,4
,5
]}

机构：

[1] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

[2] Nagoya Univ, Inst Adv Res, Nagoya, Aichi 4648602, Japan

[3] Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan

[4] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA

[5] Emory Univ, Dept Chem, Atlanta, GA 30322 USA

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 107卷 / 17期

关键词：

SIMULATIONS; GROWTH;

D O I：

10.1103/PhysRevLett.107.175505

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We develop a robust theoretical method for the determination of local chirality based on individual hexagons that compose single-walled carbon nanotubes (SWCNTs). The method and code are applied to various SWCNT-like irregular structures that are formed during the growth process. The local chiral index and its distribution are well defined for irregular structures as well as ideal structures of SWCNTs, and can be used to characterize any SWCNT-like irregular structures in terms of local chirality. The present method also permits monitoring the chirality of nanostructures during the growth process.

引用

页数：5

共 11 条

[1] Carbon nanotubes - the route toward applications [J].

Baughman, RH ;

Zakhidov, AA ;

de Heer, WA .

SCIENCE, 2002, 297 (5582) :787-792

[2] Photophysics of individual single-walled carbon nanotubes [J].

Carlson, Lisa J. ;

Krauss, Todd D. .

ACCOUNTS OF CHEMICAL RESEARCH, 2008, 41 (02) :235-243

[3] Electronic, thermal and mechanical properties of carbon nanotubes [J].

Dresselhaus, MS ;

Dresselhaus, G ;

Charlier, JC ;

Hernández, E .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2004, 362 (1823) :2065-2098

[4] PHYSICS OF CARBON NANOTUBES [J].

DRESSELHAUS, MS ;

DRESSELHAUS, G ;

SAITO, R .

CARBON, 1995, 33 (07) :883-891

[5] Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties [J].

Elstner, M ;

Porezag, D ;

Jungnickel, G ;

Elsner, J ;

Haugk, M ;

Frauenheim, T ;

Suhai, S ;

Seifert, G .

PHYSICAL REVIEW B, 1998, 58 (11) :7260-7268

[6] Temperature Dependence of Iron-Catalyzed Continued Single-Walled Carbon Nanotube Growth Rates: Density Functional Tight-Binding Molecular Dynamics Simulations [J].

Ohta, Yasuhito ;

Okamoto, Yoshiko ;

Irle, Stephan ;

Morokuma, Keiji .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (01) :159-169

[7] Density-functional tight-binding molecular dynamics simulations of SWCNT growth by surface carbon diffusion on an iron cluster [J].

Ohta, Yasuhito ;

Okamoto, Yoshiko ;

Irle, Stephan ;

Morokuma, Keiji .

CARBON, 2009, 47 (05) :1270-1275

[8] Mechanisms of Single-Walled Carbon Nanotube Nucleation, Growth, and Healing Determined Using QM/MD Methods [J].

Page, Alister J. ;

Ohta, Yasuhito ;

Irle, Stephan ;

Morokuma, Keiji .

ACCOUNTS OF CHEMICAL RESEARCH, 2010, 43 (10) :1375-1385

[9] Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation [J].

Page, Alister J. ;

Irle, Stephan ;

Morokuma, Keiji .

JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (18) :8206-8211

[10] Defect Healing during Single-Walled Carbon Nanotube Growth: A Density-Functional Tight-Binding Molecular Dynamics Investigation [J].

Page, Alister J. ;

Ohta, Yasuhito ;

Okamoto, Yoshiko ;

Irle, Stephan ;

Morokuma, Keiji .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (47) :20198-20207

← 1 2 →