Open AccessOptimized structure and thermodynamic properties of atomic clusters in the framework of the extended Hubbard model
Author(s) -
Zheng Xiao-Jun,
Jun Zhang,
Zhegang Huang
Publication year - 2010
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.59.3897
Subject(s) - hubbard model , cluster (spacecraft) , coulomb , physics , electron , atom (system on chip) , electronic structure , k nearest neighbors algorithm , materials science , condensed matter physics , quantum mechanics , superconductivity , artificial intelligence , computer science , embedded system , programming language
By using a numerical exact diagonalization method, the properties of atomic clusters with atom number N=5 and N=6 are investigated in the framework of the extended Hubbard model. The optimized structure and the corresponding total spin S are obtained both as a function of Hubbard onsite interaction U, nearest-neighbor Coulomb repulsion V and filling number of electrons. Results show that with V increasing, the optimized structure of cluster turns into a chain or star-like structure with fewer bonds. The thermodynamic properties are also analyzed based on the distribution of energy levels of cluster with an optimized structure.