Exploring electonic Structure and Spectral Properties of Nitrogen-Doped
Boron Clusters ΒnN with n=10-20.
Abstract
For a better understanding the effects of nitrogen atom doping on boron
clusters, we investigated adopting the ABCluster global search technique
and CALYPSO approach combined with density functional theory the lowest
energy structures, bonding, electrons delocalization and spectral
properties of neutral nitrogen-doped boron clusters, the size of which
varies from 10 to 20. The results of its calculations are displayed the
global minimum of these clusters are plane or quasi plane structures at
n= 11, 13, 15-20, the bowl-like structures at n= 10, 12 and the
boat-shaped structure at n=14. It is found that B20N is most stable of
all structures. Natural population analysis (NPA) indicates that boron
atoms sectional electrons transfer to doped nitrogen atoms. Electron
localization Orbital Function (LOL) and Electron Localization Function
(ELF) analysis indicate there are strong covalent bonds between doped N
atons and B atoms for clusters BnN(n=10-20). In addition, under the same
isosurface, the isosurface of B10N is the thickest, indicating that it
has the most electrons and the strongest delocalization. Infrared and
Raman spectra show that clusters BnN(n=10-20) have a great deal of
characteristic peaks, and the strongest IR peaks and Raman peaks are
situated at different positions, which can be used to identify the
clusters structures and make comparative analysis with future
experiments. Electronic absorption spectrum analysis shows that the
first absorption peak of these clusters is located in the visible band.
The study provides theoretical guidance and basis for the development of
novel boron-based nanomaterials.