首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Progress in Linear Scaling Non-Orthogonal Localized Molecular Orbitals Method
Authors:Peng Liang  Li Shaopeng  Hu Linping  Yang Weitao  Gu Fenglong
Abstract:As an extension of our earlier study on the structural properties of the clusters, a recently developed method to calculate the low-temperature vibrational heat capacities of clusters shall be presented. Subsequently, it shall be applied to Aun, Nan, Sin, Gen, and SinGen clusters. Our approach does not attempt to identify phase transitions but focuses on the low temperature behaviour, we find that the vibrational heat capacity of the clusters is strongly size dependent at low temperatures, and for the smallest clusters. This becomes less pronounced when the size and/or temperature increases. An interesting observation is that some structures have a particularly large vibrational heat capacity at low temperatures, and that is not correlated with particularly high or low stability of those clusters
Keywords:freedom  localized  potentially  scaling  orbital  comparable  diagonal  partly  grees  optimize  
本文献已被 CNKI 等数据库收录!
点击此处可从《华南师范大学学报(自然科学版)》浏览原始摘要信息
点击此处可从《华南师范大学学报(自然科学版)》下载免费的PDF全文
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号