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

Abstract 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)3NO, which is a precursor used for cobalt growth in advanced technologies, where the pr...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Yeonghun Lee, Grigory Kolesov, Xiaolong Yao, Efthimios Kaxiras, Kyeongjae Cho
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
Materias:
R
Q
Acceso en línea:https://doaj.org/article/90e48a69acf64eaaa1daff6ab0c281af
Etiquetas: Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
Descripción
Sumario:Abstract 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)3NO, which is a precursor used for cobalt growth in advanced technologies, where the precursor’s reaction is enhanced by electronic excitation. Based on the first-principles calculations, we demonstrate two dissociation pathways of the NO ligand on the precursor. Detailed electronic structures are further analyzed to provide an insight into dynamics following the electronic excitations. This study sheds light on computational demonstration and underlying mechanism of the electronic-excitation-induced dissociation, especially in molecules with complex chemical bonds such as the Co(CO)3NO.