Ab-initio simulations of the nucleation of single-walled carbon nanotubes

被引：1

作者：

Li, L. ^{[1
]}

Reich, S. ^{[1
]}

Robertson, J. ^{[1
]}

机构：

[1] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England

来源：

NANOSCIENCE AND TECHNOLOGY, PTS 1 AND 2 | 2007年 / 121-123卷

关键词：

single-walled carbon nanotubes; ab-intio; bond energy; chirality control;

D O I：

10.4028/www.scientific.net/SSP.121-123.1037

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We investigated the nucleation of SWNTs and the role of metallic catalyst using first-principles calculations. To avoid dangling bonds a closed cap forms on a metal surface. 6 pentagonal rings are introduced into the cap, which reduces the strain energy. A unique tube chirality then grows from the cap, which is controlled by the metal lattice at the nucleation stage. We found that chirality of nanotubes affects the bond energies, including dangling bonds, carbon-carbon bonds & carbon-metal bonds.

引用

页码：1037 / 1040

页数：4

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