Open AccessGEOMETRICAL AND ELECTRONIC STRUCTURES OF VANADIUM CLUSTERS, AND THEIR EVOLUTION FROM MOLECULAR TO BULK PHASE
Author(s) -
Ding Changgeng,
Jiali Yang,
Qunxiang Li
Publication year - 2001
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.50.1907
Subject(s) - cluster (spacecraft) , materials science , vanadium , density functional theory , condensed matter physics , chemical physics , valence (chemistry) , phase transition , density of states , electronic structure , atomic physics , molecular physics , physics , computational chemistry , chemistry , quantum mechanics , computer science , metallurgy , programming language
We have optimized the geometrical structures of the vanadium clusters Vn and discussed their evolution with cluster sizes in the average nearest-neighbor distances, coordination numbers, binding energies, ionization potential, electron affinities, density of states, valence band width, and magnetic moments using the density functional theory.We found that the clusters from V2 to V9 have distinctly molecular behaviour with dramatic size variations; V13, V15, and V19 are the transition regions from the molecular features to the bulk structures, and V27 and V51 possess almost the bulk properties.