Research Information System
Main Group Chemistry, vol.17, no.4, pp.267-272, 2018 (SCI-Expanded, Scopus)
© 2018 - IOS Press and the authors. All rights reserved.The global searches of most stable geometrical structures of fluorine-lithium clusters for the series of Li n F (n=1-8) clusters were investigated by using the density functional theory. The stable geometrical structures, binding energies, dissociation energies, second-order energy differences, HOMO-LUMO gap energies and electronic features of Li n F (n=1-8) clusters were reported at the B3LYP/Lanl2dz level of theory. The relative energy results show that the odd number clusters are more stable than the even number cluster. The fluorine atom is generally at the apex position in the most stable structures, except Li 5 F and Li 7 F. In addition, the fluorine atom enhances the stability order of lithium clusters, however the stability decreases as the cluster size grows up.