Analyzing the properties of clusters: Structural similarity and heat capacity

作者：Dong Yi^*; Springborg Michael; Pang Yong; Morillon Francisco Morales

来源：Computational and Theoretical Chemistry, 2013, 1021: 16-25.

DOI：10.1016/j.comptc.2013.06.004

• Similarity
• Heat capacity
• Silicon clusters
• Germanium clusters
• Silicon-germanium clusters
• Vibrational properties

Two approaches for extracting information on clusters from unbiased structure-optimization calculations on a larger set of cluster sizes are presented. At first, we study how structural similarity can be quantified and present an approach that seems to match what subjectively would be expected. Second, we present a method for calculating the vibrational contributions to the heat capacities of the clusters. As test systems we have applied the methods to Si-n, Ge-n, and SinGen clusters with up to 44 atoms in total.

• 出版日期2013-10-1
• 单位天津大学