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首页> 外文期刊>The Journal of Chemical Physics >Melting of 'non-magic' argon clusters and extrapolation to the bulk limit
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Melting of 'non-magic' argon clusters and extrapolation to the bulk limit

机译:融化“非魔术”氩气团簇并外推至体积极限

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The melting of argon clusters Ar_N is investigated by applying a parallel-tempering Monte Carlo algorithm for all cluster sizes in the range from 55 to 309 atoms. Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. K?ci, and P. Schwerdtfeger, "Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations," Angew. Chem., Int. Ed. 47, 8207 (2008)]. Our results for argon demonstrate that for the extrapolation to the bulk one does not have to restrict to magic number cluster sizes in order to obtain good estimates for the bulk melting temperature. However, the extrapolation to the bulk remains a problem, especially for the systematic selection of suitable cluster sizes.
机译:氩气团簇Ar_N的熔化通过对55至309个原子范围内的所有团簇应用平行回火蒙特卡罗算法进行研究。仅使用Mackay二十面体簇进行外推,对主体进行外推可得到85.9 K的熔化温度,与先前的88.9 K值非常吻合[E. Pahl,F.Calvo,L.K?ci和P.Schwerdtfeger,“从头算蒙特卡罗模拟得出的准确的氖气和氩气熔化温度”,Angew。 Chem。,Int。埃德47,8207(2008)]。我们对氩气的研究结果表明,对于外推到块体,不必为了获得大块熔化温度的良好估算而限制在幻数簇大小上。然而,外推到主体仍然是一个问题,特别是对于系统选择合适的簇大小。

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