Growth of carbon clusters on a Ni(111) surface

被引：13

作者：

Barcaro, G. ^{[1
]}

Zhu, B. ^{[2
]}

Hou, M. ^{[2
]}

Fortunelli, A. ^{[1
]}

机构：

[1] CNR, IPCF, I-56124 Pisa, Italy

[2] Univ Libre Bruxelles, Lab Phys Solides Irradies & Nanostruct CP234, B-1050 Brussels, Belgium

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2012年 / 63卷

关键词：

Carbon clusters; Surface growth; Nickel surfaces; Empirical potentials; Density functional calculations; CHEMICAL-VAPOR-DEPOSITION; MOLECULAR-DYNAMICS; CATALYZED GROWTH; RADIATION-DAMAGE; FORCE-FIELD; SIMULATION; NANOTUBES; GRAPHENE; TRANSITION; CHEMISTRY;

D O I：

10.1016/j.commatsci.2012.06.032

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A Morse potential is designed to depict the interaction of carbon clusters with the perfect Ni(111) surface. This potential is fitted to a dataset obtained via DFT calculations and accounts for the carbon-carbon coordination dependence of the C-Ni interaction. The dynamics of carbon clusters on a rigid Ni(111) lattice is then studied in the presence of a homogeneous carbon source, simulating recent experiments on low-temperature clustering of carbon species by diffusion on an infinite and perfect Ni(111) surface. Carbon chains are predicted to grow with only limited cross-linking. It is suggested that an additional mechanism might be needed to convert carbon chains into a graphene sheet. (C) 2012 Elsevier B. V. All rights reserved.

引用

收藏

页码：303 / 311

页数：9

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