Computational Studies of Catalytic Particles for Carbon Nanotube Growth

被引：4

作者：

Bolton, Kim ^{[1
,2
]}

Ding, Feng ^{[3
]}

Borjesson, Anders ^{[1
,2
]}

Zhu, Wuming ^{[2
]}

Duan, Haiming ^{[4
]}

Rosen, Arne ^{[2
]}

Harutyunyan, Avetik R. ^{[5
]}

Curtarolo, Stefano ^{[6
]}

机构：

[1] Univ Coll Boras, SE-50190 Boras, Sweden

[2] Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden

[3] Rice Univ, ME&MS Dept, Houston, TX 77005 USA

[4] Xinjiang Univ, Dept Phys, Urumqi 830046, Xinjiang, Peoples R China

[5] Honda Res Inst USA Inc, Columbus, OH 43212 USA

[6] Duke Univ, ME&MS Dept, Durham, NC 27708 USA

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2009年 / 6卷 / 01期

基金：

瑞典研究理事会;

关键词：

Cluster; Melting; Carbon Nanotubes; Simulations; CHEMICAL-VAPOR-DEPOSITION; MOLECULAR-DYNAMICS SIMULATION; DIAMETER-CONTROLLED SYNTHESIS; TOTAL-ENERGY CALCULATIONS; MELTING-POINT DEPRESSION; AB-INITIO; SWNT GROWTH; VIBRATIONAL ANALYSIS; SIZE DEPENDENCE; CVD SYNTHESIS;

D O I：

10.1166/jctn.2009.1001

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We review our computational studies of the melting temperatures and mechanisms of iron and iron-carbide clusters. Both isolated and supported clusters have been considered, and substrates with different shapes or pores have been simulated. It has been seen, for example, that the surface curvature-or local surface curvature-of the particle plays a dominant role in the melting mechanism and temperature. It has also been observed that the melting mechanism for small clusters is different to that of larger clusters.

引用

页码：1 / 15

页数：15

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