...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Novel lattice-searching method for modeling the optimal strain-free close-packed isomers of clusters
【24h】

Novel lattice-searching method for modeling the optimal strain-free close-packed isomers of clusters

机译：新型无簇紧密堆积异构体建模的格点搜索新方法

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Small icosahedral, decahedral, and fcc structures have been studied by unbiased global optimization methods or Wulff construction and Northby lattice methods. Strain-free close-packed structures are not much discussed because 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 rho(0) = 14.0 for cluster size 10 <= N <= 250 showed that optimal strain-free close-packed (scp) structures are lower in energy than fcc structures in most cases even for the well-known magic numbers of fcc structures (e.g., N = 201). It was found that, due to the gaps in next-nearest-neighbor contacts, 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 rho(0) values are given.
机译：小型二十面体，十面体和fcc结构已通过无偏全局优化方法或Wulff构造和Northby晶格方法进行了研究。由于结构很难优化，并且没有常见的无应变紧密堆积晶格，因此不讨论无应变紧密堆积结构。我们提出了一种新的策略来构建包含所有可能的无应变紧密堆积异构体的晶格，并通过一种有效的方法搜索晶格来对最佳的紧密堆积结构进行建模。在簇大小为10 <= N <= 250的情况下，在rho（0）= 14.0时的莫尔斯电势下进行的测试表明，在大多数情况下，即使对于井壁良好的情况，最佳的无应变紧密堆积（scp）结构的能量也低于fcc结构。 fcc结构的已知幻数（例如N = 201）。已经发现，由于下一个近邻接触中的间隙，fcc在具有成对电势的非常大的簇上将变得与scp在能量上无法比拟。此外，与文献中的结果相比，给出了在大rho（0）值下的摩尔斯簇的一些新的全局最小值。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号