A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (MxB2n0; x=1,2, n=3,4,5)
First Principle DFT calculations employing the B3LYP/LanL2DZ/SDD level of theory were used to analyze the various characteristics of boron nanoclusters (B6, B8, and B10). These pure structures were further doped with four transition metals (Ta, Ti, Tc, and V) to examine the enhancement of the pure s...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-07-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844023050946 |