ao0c02693_si_001.pdf (1.32 MB)
Structures, Electronic, and Spectral Properties of Doped Boron Clusters MB120/– (M = Li, Na, and K)
journal contribution
posted on 2020-08-06, 22:21 authored by Shi-Xiong Li, Zheng-Ping Zhang, Zheng-Wen Long, De-Liang ChenStructures
and electronic properties of alkali metal atom-doped
boron clusters MB120/– (M = Li, Na, K)
are determined using the CALYPSO method for the global minimum search
followed by density functional theory. It is found that the global
minima obtained for the neutral clusters correspond to the half-sandwich
structure and those of the monoanionic clusters correspond to the
boat-shaped structure. The neutral MB12 (M = Li, Na, K)
can be considered as a member of the half-sandwich doped B12 clusters, and the geometrical pattern of anion MB12– (M = Li, Na, K) is a new structure that is different
from other doped B12 clusters. Natural population and chemical
bonding analyses reveal that the alkali metal atom-doped boron clusters
MB12– are characterized as charge transfer
complexes, M+B122–, resulting
in symmetrically distributed chemical bonds and electrostatic interactions
between cationic M+ and boron atoms. The calculated spectra
indicate that MB120/– (M = Li, Na, K)
has meaningful spectral features that can be compared with future
experimental data. Our work enriches the varieties of geometrical
structures of doped boron clusters and can provide much insight into
boron nanomaterials.