金刚石(111)表面的(亚)稳定重构：金刚石与石墨类键合的相互作用
材料科学
2009-10-31 v2
摘要
基于有效多体Brenner势的离域Grand Canonical蒙特卡罗模拟研究了干净的金刚石(111)表面，得到与ab initio计算一致的(2×1) Pandey重构，并预测存在新的亚稳定态，所有表面原子均呈三键石墨类键合。我们认为，考虑这种碳特有的构型后，可解决关于该表面结构和电子性质的长期争论。
关键词
引用
@article{arxiv.cond-mat/0001397,
title = {(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding},
author = {A. V. Petukhov and D. Passerone and F. Ercolessi and E. Tosatti and A. Fasolino},
journal= {arXiv preprint arXiv:cond-mat/0001397},
year = {2009}
}
备注
4 pages + 4 figures, Phys. Rev. B Rapid Comm., in press (15Apr00). For many additional details (animations, xyz files) see electronic supplement to this paper at http://www.sci.kun.nl/tvs/carbon/meta.html