Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings

Transition metal silicides are promising materials for improved electronic devices, and this motivates achieving a better understanding of transition metal bonds to silicon. Here we model the ground and excited state bond dissociations of VSi, NbSi, and TaSi using a complete active space (CAS) wave...

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Detalles Bibliográficos
Autores principales: Oakley, Meagan S., Gagliardi, Laura, Truhlar, Donald G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8152470/
https://www.ncbi.nlm.nih.gov/pubmed/34068045
http://dx.doi.org/10.3390/molecules26102881

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8152470/
https://www.ncbi.nlm.nih.gov/pubmed/34068045
http://dx.doi.org/10.3390/molecules26102881

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