Open AccessStable structures of Ge65, Ge70, Ge75 and their electronic properties
Author(s) -
Pengfei Li,
Zhang Yan-Ge,
Xueling Lei,
Pan Bi-Cai
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.143602
Subject(s) - maxima and minima , cluster (spacecraft) , ellipsoid , ab initio , electronic structure , materials science , molecular physics , chemical physics , physics , computer science , condensed matter physics , quantum mechanics , mathematics , mathematical analysis , astronomy , programming language
The low-lying candidates of Ge65, Ge70 and Ge75 are extensively investigated through combining the tight-binding potential of germanium with two kinds of global minima search strategies: compressing liquid and genetic algorithm. Then, we perform accurate ab initio calculations to optimize the atomic structures of these low-lying candidates and identify the ground state structures. Our calculations predict that there exist two kinds of stable isomers characterizing the sphere- and ellipsoid-like structural features for each sized cluster, and the two kinds of isomers are energetically competitive. This is consistent with the observation for the large sized clusters Gen (65 ≤ n ≤ 80) in experiment. Meanwhile, we also briefly analyze the electronic properties of these three kinds of clusters.