Investigation of structural and spectroscopic properties of arsenic doped gallium atom clusters by density functional theory

In this study, the theoretical results on the structural and some spectoroscopic properties of arsenic doped gallium clusters are presented. The potential energy surface searches for the anionic arsenic doped gallium clusters were performed using the coalescence kick (CK) global minimum search program at the B3LYP/LANL2DZ level of theory. The low-lying candidate structures were then reoptimized at the BP86/Stuttgart (SDD) and MPW1PW91/SDD levels. Frequency calculations were done to confirm that the reported structures are true minima. Scan of the potential energy surface were utilized by CK software. All optimization and some spectroscopic calculations were performed with Gaussian09 software.