In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 47, No. 14 ( 2023), p. 6612-6620
Abstract:
This paper reports a theoretical study on the structures and electronic and optical properties of M 2 B 24 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 M 2 B 24 (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 Li 2 B 24 − cluster exhibits an open bowl-shaped structure, while the lowest energy structures of Na 2 B 24 − and K 2 B 24 − 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.
Type of Medium:
Online Resource
ISSN:
1144-0546
,
1369-9261
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1472933-7
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