화학공학소재연구정보센터
Chemical Physics Letters, Vol.593, 128-131, 2014
Stability and structural dynamics of Be-3(2-) clusters
Prompted by a recent Letter (Brito et al., 2013) [9], stability and dynamics of the cyclic and linear Be-3(2-) clusters are studied. CASSCF is used over coupled cluster and other single reference methods on the basis of T-1 diagnostic. Ab initio molecular dynamics (ADMP) study reveals the fate of cyclic and linear Be-3(2-) clusters up to 3.25 ps. Total energy and conceptual density functional theory based reactivity descriptors, hardness and electrophilicity vary with time during simulation. Energy, hardness and electrophilicity trajectories help to understand the structural dynamics of Be-3(2-) clusters. (C) 2014 Elsevier B.V. All rights reserved.