Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation

We utilize real-time time-dependent density functional theory and Ehrenfest dynamics scheme to investigate excited-state nonadiabatic dynamics of ligand dissociation of cobalt tricarbonyl nitrosyl, Co(CO)(3)NO, which is a precursor used for cobalt growth in advanced technologies, where the precursor...

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Detalles Bibliográficos
Autores principales: Lee, Yeonghun, Kolesov, Grigory, Yao, Xiaolong, Kaxiras, Efthimios, Cho, Kyeongjae
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8076320/
https://www.ncbi.nlm.nih.gov/pubmed/33903609
http://dx.doi.org/10.1038/s41598-021-88243-2

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