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...

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Detalles Bibliográficos
Autores principales: Milon, Roy, Debashis, Ahmed, Farid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2023
Materias:
Research Article
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

Internet

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

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