Exploring the structure and electronic properties of germanium doped boron clusters using density functional theory based global optimization method

Density functional theory calculations in the framework of B3LYP, TPSS and M06-L were carried out to investigate the effect of single and double germanium atom doping on the geometric structure and electronic properties of boron clusters with 10 to 20 atoms. Global minima of GeB n and Ge 2 B n ( n =...

Full description

Saved in:
Bibliographic Details
Published in:New journal of chemistry 2022-03, Vol.46 (13), p.6244-6254
Main Authors: Anis, Insha, Saleem Dar, Mohd, Rather, Ghulam Mohammad, Dar, Manzoor Ahmad
Format: Article
Language:English
Subjects:
Binding energy
Boron
Clusters
Crystal structure
Density functional theory
Electronic properties
Germanium
Global optimization
Mathematical analysis
Molecular orbitals
Particle swarm optimization
Rings (mathematics)
Stability analysis
Structural analysis
Topology
Transition metals
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Density functional theory calculations in the framework of B3LYP, TPSS and M06-L were carried out to investigate the effect of single and double germanium atom doping on the geometric structure and electronic properties of boron clusters with 10 to 20 atoms. Global minima of GeB n and Ge 2 B n ( n = 10-20) were first obtained through Crystal Structure Analysis by the Particle Swarm Optimization method and then subsequently optimized using meta-generalized gradient approximation, hybrid and local functionals. It is found that the lowest energy structures of GeB n and Ge 2 B n clusters exhibit planar, quasi-planar, semi-cage, bowl, and double ring topologies. Like B n Si clusters, the results reveal that the germanium atom prefers the peripheral regions of the B n framework contrary to transition metal doped boron clusters. Furthermore, the calculated electronic properties such as the average binding energy and second order difference in binding energy indicate GeB 20 and Ge 2 B 16 to be the most stable clusters. Molecular orbital and adaptive natural density partitioning analyses were carried out to understand the extra stability of GeB 20 and Ge 2 B 16 clusters. Density functional theory calculations to investigate the effect of single and double germanium atom doping on the geometric structure and electronic properties of boron clusters with 10 to 20 atoms.
ISSN:1144-0546
1369-9261
DOI:10.1039/d2nj00227b