Polyyne Chain Growth and Ring Collapse Drives Ni-Catalyzed SWNT Growth: A QM/MD Investigation

被引：39

作者：

Page, Alister J. ^{[3
]}

Irle, Stephan ^{[1
,2
]}

Morokuma, Keiji ^{[3
,4
,5
]}

机构：

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

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

[3] Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, 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：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 18期

关键词：

WALLED CARBON NANOTUBES; MOLECULAR-DYNAMICS SIMULATIONS; NUCLEATION; IRON; MECHANISM; CLUSTERS; COBALT; ENERGY;

D O I：

10.1021/jp100790e

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：

A mechanism describing Ni-38-catalyzed single-walled carbon nanotube (SWNT) growth has been elucidated using quantum mechanical molecular dynamics (QM/MD) methods. This mechanism is dominated by the existence of extended polyyne structures bound to the base of the initial SWNT cap-fragment. Polygonal ring formation, and hence SWNT growth itself, was driven by the continual, simultaneous extension of these polyyne chains and subsequent "ring collapse" (i.e., self-isomerization/interaction of these polyyne chains). The rate of the former exceeded that of the latter, and so this mechanism was self-perpetuating. Consequently, the observed kinetics of Ni38-catalyzed SWNT growth were increased substantially compared to those observed using other transition metal catalysts of comparable size.

引用

页码：8206 / 8211

页数：6

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