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Ab initio Monte Carlo Investigations of Small Lithium Clusters
Author(s) -
Srinivas S.,
Jellinek J.
Publication year - 2000
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/(sici)1521-3951(200001)217:1<311::aid-pssb311>3.0.co;2-m
Subject(s) - monte carlo method , ab initio , cluster (spacecraft) , statistical physics , lithium (medication) , ab initio quantum chemistry methods , density functional theory , molecular physics , materials science , chemistry , computational chemistry , physics , molecule , quantum mechanics , mathematics , statistics , medicine , computer science , programming language , endocrinology
Structural and thermal properties of small lithium clusters are studied using ab initio‐based Monte Carlo simulations. The ab initio scheme uses a Hartree‐Fock/density functional treatment of the electronic structure combined with a jump‐walking Monte Carlo sampling of nuclear configurations. Structural forms of Li 8 and Li + 9 clusters are obtained and their thermal properties analyzed in terms of probability distributions of the cluster potential energy, average potential energy and configurational heat capacity all considered as a function of the cluster temperature. Details of the gradual evolution with temperature of the structural forms sampled are examined. Temperatures characterizing the onset of structural changes and isomer coexistence are identified for both clusters.