Theoretical investigations on the structures and electronic and optical properties of neutral and anionic M2-doped B24 clusters (M = Li, Na, and K). (15th March 2023)

• Record Type: Journal Article
• Authors: Li, Cheng-Gang; Cui, Ying-Qi; Tian, Hao; Shen, Zi-Gang; Shao, Qin-Qin; Ding, Yan-Li; Ren, Bao-Zeng
• Is Part Of: New journal of chemistry. Volume 47:Number 14(2023)
• Page Start: 6612
• Page End: 6620
• Publication Date: 2023-03-15
• Subjects: Chemistry -- Periodicals; Chimie -- Périodiques; 540
• DOI: 10.1039/d3nj00041a
• Languages: English
• ISSNs: 1144-0546

Abstract

Abstract : The lowest energy structures of M2 B24 (M = Li, Na, and K), all bond lengths are shown in Å, and B, Li, Na and K atoms are marked in orange, blue, pink and yellow, respectively. Abstract : This paper reports a theoretical study on the structures and electronic and optical properties of M2 B24 0/− (M = Li, Na, and K) clusters using the particle swarm optimization (CALYPSO) searching method and density functional theory (DFT) calculations. The lowest energy structures of M2 B24 (M = Li, Na, and K) clusters with high symmetry are composed of three stacked ring forms, and two M atoms are located on the axis of the tubular structures. The lowest energy structure of the Li2 B24 − cluster exhibits an open bowl-shaped structure, while the lowest energy structures of Na2 B24 − and K2 B24 − clusters have a double-ring tubular shape. Based on these structures, some electronic properties including charge transfer, bonding character, dipole moment, polarizability, and thermodynamic properties were investigated systematically. In addition, to provide a theoretical basis for the identification and confirmation of studied clusters, the PES, IR, Raman, and UV-visible spectra with different and meaningful characteristic peaks were simulated, which can be considered as the reference for future experimental studies.