富勒烯
星团(航天器)
而量子蒙特卡罗
碳纤维
蒙特卡罗方法
物理
材料科学
结晶学
化学
量子力学
数学
复合数
计算机科学
复合材料
统计
程序设计语言
作者
Paul R. C. Kent,M. D. Towler,R. J. Needs,G. Rajagopal
出处
期刊:Physical review
日期:2000-12-15
卷期号:62 (23): 15394-15397
被引量:85
标识
DOI:10.1103/physrevb.62.15394
摘要
The energetic stability of structural isomers of ${\mathrm{C}}_{24},$ ${\mathrm{C}}_{26},$ ${\mathrm{C}}_{28},$ and ${\mathrm{C}}_{32}$ clusters, including fullerenes, is studied using diffusion quantum Monte Carlo methods. We predict that a ${\mathrm{C}}_{24}$ isomer is the smallest stable graphitic fragment and that the smallest stable fullerenes are the ${\mathrm{C}}_{26}$ and ${\mathrm{C}}_{28}$ clusters with ${C}_{2v}$ and ${T}_{d}$ symmetry, respectively. Given suitable experimental conditions these small fullerenes should therefore be producible in abundance, facilitating production of fullerene-based solids.
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