Theoretical Study of Structures, Stabilities, and Infrared Spectra of the Alkali-Metal (Li2F)nM (M=Li, Na, K; n=1, 2) Clusters
LI Xiao-jun, HE Xian-li, SONG Rui-juan
The Key Laboratory for Surface Engineering and Remanufacturing in Shaanxi Province, School of Chemical Engineering, Xi’an University, Xi’an 710065, China
Abstract：Using the density functional theory (DFT), the geometrical structures of the (Li2F)nM (M=Li, Na, K; n=1, 2) clusters were optimized at the B3LYP/6-311+G* level of theory, and all of ground-state structures were determined, while their chemical stabilities, electronic properties and infrared spectra were systematically discussed. The calculated results showed that the (Li2F)M (M=Li, Na, K) clusters had the same double-triangular geometries, whereas the structures of (Li2F)2M were distinctly different. It was also found that the (Li2F)Li and (Li2F)2Na clusters were strongly stable due to the large binding energy and HOMO-LUMO energy gap. The high chemical stability can be explained by the strong sp hybridization to form the σ bonds (e. g., HOMO, LUMO). Meanwhile, it was predicted that the (Li2F)2K cluster could be considered as novel superalkali compound because of its low ionization potential (4.23 eV). In addition, we simulated the infrared spectra of these (Li2F)nM clusters, and assigned the main vibrational peaks for further experimental references.
李小军，贺仙梨，宋瑞娟. 碱金属团簇(Li2F)nM (M=Li, Na, K; n=1, 2)结构、稳定性和红外光谱的理论研究[J]. 光谱学与光谱分析, 2018, 38(07): 2064-2069.
LI Xiao-jun, HE Xian-li, SONG Rui-juan. Theoretical Study of Structures, Stabilities, and Infrared Spectra of the Alkali-Metal (Li2F)nM (M=Li, Na, K; n=1, 2) Clusters. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(07): 2064-2069.
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