Size dependent phase stability of carbon nanoparticles: Nanodiamond versus fullerenes
Size dependent phase stability of carbon nanoparticles: Nanodiamond versus fullerenes
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DOI：
10.1063/1.1545450
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发表时间：
2003-03-15
影响因子：
4.4
通讯作者：
Snook, IK
中科院分区：
文献类型：
--
作者：
Barnard, AS;Russo, SP;Snook, IK
在过去的15年里，许多研究报告了比较纳米级金刚石和石墨的相对稳定性的结果。鉴于最近关于纳米金刚石转化为碳洋葱的实验和理论结果，将这一工作扩展到包括富勒烯被认为是重要的。这里介绍的是碳纳米颗粒的相稳定性的研究，特别注意纳米金刚石和富勒烯的相对稳定性。结构能已经使用密度泛函理论在广义梯度近似下使用维也纳从头算模拟包计算，并用于确定作为碳原子数的函数的各个碳相的标准生成热。我们的研究结果表明，与先前报道的研究相反，纳米金刚石不一定是纳米尺度下的稳定相，而是占据了一个稳定的“窗口”，介于1.9和5.2 nm之间。(C)2003年，美国物理学会。
Over the past 15 years, a number of studies have reported findings comparing the relative stability of diamond and graphite, at the nanoscale. In light of more recent experimental and theoretical results concerning the transformation of nanodiamonds into carbon-onions, it is considered important to extend this body of work to included fullerenes. Presented here is a study of the phase stability of carbon nanoparticles, with particular attention given to the relative stability of nanodiamonds and fullerenes. The structural energies have been calculated using density functional theory within the generalized gradient approximation using the Vienna ab initio simulation package, and used to determine the standard heat of formation for respective carbon phases as a function of the number of carbon atoms. Our results show that in contrast to previously reported studies, nanodiamond is not necessarily the stable phase a the nanoscale, but instead occupies a "window" of stability between similar to1.9 and similar to5.2 nm. (C) 2003 American Institute of Physics.