Novel Lattice-Searching Method for Modeling the Optimal Strain-Free Close-Packed Isomers of Clusters
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- 作者：Longjiu Cheng ; Jinlong Yang
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：March 29, 2007
- 年：2007
- 卷：111
- 期：12
- 页码：2336 - 2342
- 全文大小：704K
- 年卷期：v.111,no.12(March 29, 2007)
- ISSN：1520-5215
文摘
Small icosahedral, decahedral, and fcc structures have been studied by unbiased global optimization methodsor Wulff construction and Northby lattice methods. Strain-free close-packed structures are not much discussedbecause the structures are very difficult to optimize and there is no common strain-free close-packed lattice.We propose a new strategy to construct such a lattice containing all possible strain-free close-packed isomers,and by searching the lattice with an efficient method the optimal close-packed structures were modeled.Testing with the Morse potential at 
0 = 14.0 for cluster size 10 
N 250 showed that optimal strain-freeclose-packed (scp) structures are lower in energy than fcc structures in most cases even for the well-knownmagic numbers of fcc structures (e.g., N = 201). It was found that, due to the gaps in next-nearest-neighborcontacts, fcc will become energetically incomparable with scp at very large clusters with a pair potential.Moreover, compared with the results in the literature, some new global minima for Morse clusters at large 0values are given.
0 = 14.0 for cluster size 10 N 250 showed that optimal strain-freeclose-packed (scp) structures are lower in energy than fcc structures in most cases even for the well-knownmagic numbers of fcc structures (e.g., N = 201). It was found that, due to the gaps in next-nearest-neighborcontacts, fcc will become energetically incomparable with scp at very large clusters with a pair potential.Moreover, compared with the results in the literature, some new global minima for Morse clusters at large 0values are given.