Affiliations: [a] Department of Physics, Bilecik Şeyh Edebali University, Bilecik, Turkey
| [b] Institute of Science and Technology, Bilecik Şeyh Edebali University, Bilecik, Turkey
Corresponding author: Arslan Ünal, Department of Physics, Bilecik Şeyh Edebali University, 11210 Bilecik, Turkey. Tel.: +90 228 214 1479; Fax: +90 228 216 0080; E-mail: email@example.com.
Abstract: The global searches of most stable geometrical structures of fluorine-lithium clusters for the series of LinF (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 LinF (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 Li5F and Li7F. In addition, the fluorine atom enhances the stability order of lithium clusters, however the stability decreases as the cluster size grows up.