Simulating the structures of crystals and their surfaces
Simulating the structures of crystals and their surfaces
复制标题
模拟晶体及其表面的结构
DOI：
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发表时间：
1996
期刊：
影响因子：
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通讯作者：
D. Sayle
中科院分区：
文献类型：
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作者：
C. Catlow;D. H. Gay;A. Rohl;D. Sayle
We review the application of computer simulation techniques to modelling the bulk and surface structures of complex materials. We show how recent developments have led to an increasingly predictive rôle for such calculations. We describe the use of simulations in modelling the adsorption of molecules on surfaces in problems of direct relevance to current catalytic studies.
