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A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (M(x)B(2n)(0); 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 (B(6), B(8), and B(10)). These pure structures were further doped with four transition metals (Ta, Ti, Tc, and V) to examine the enhancement of the...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10395302/ https://www.ncbi.nlm.nih.gov/pubmed/37539100 http://dx.doi.org/10.1016/j.heliyon.2023.e17886 |