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...

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Autores principales:	Yeonghun Lee, Grigory Kolesov, Xiaolong Yao, Efthimios Kaxiras, Kyeongjae Cho
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/90e48a69acf64eaaa1daff6ab0c281af
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spelling	oai:doaj.org-article:90e48a69acf64eaaa1daff6ab0c281af2021-12-02T16:55:54ZNonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation10.1038/s41598-021-88243-22045-2322https://doaj.org/article/90e48a69acf64eaaa1daff6ab0c281af2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-88243-2https://doaj.org/toc/2045-2322Abstract 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.Yeonghun LeeGrigory KolesovXiaolong YaoEfthimios KaxirasKyeongjae ChoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Yeonghun Lee Grigory Kolesov Xiaolong Yao Efthimios Kaxiras Kyeongjae Cho Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
description	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.
format	article
author	Yeonghun Lee Grigory Kolesov Xiaolong Yao Efthimios Kaxiras Kyeongjae Cho
author_facet	Yeonghun Lee Grigory Kolesov Xiaolong Yao Efthimios Kaxiras Kyeongjae Cho
author_sort	Yeonghun Lee
title	Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
title_short	Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
title_full	Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
title_fullStr	Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
title_full_unstemmed	Nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
title_sort	nonadiabatic dynamics of cobalt tricarbonyl nitrosyl for ligand dissociation induced by electronic excitation
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/90e48a69acf64eaaa1daff6ab0c281af
work_keys_str_mv	AT yeonghunlee nonadiabaticdynamicsofcobalttricarbonylnitrosylforliganddissociationinducedbyelectronicexcitation AT grigorykolesov nonadiabaticdynamicsofcobalttricarbonylnitrosylforliganddissociationinducedbyelectronicexcitation AT xiaolongyao nonadiabaticdynamicsofcobalttricarbonylnitrosylforliganddissociationinducedbyelectronicexcitation AT efthimioskaxiras nonadiabaticdynamicsofcobalttricarbonylnitrosylforliganddissociationinducedbyelectronicexcitation AT kyeongjaecho nonadiabaticdynamicsofcobalttricarbonylnitrosylforliganddissociationinducedbyelectronicexcitation
_version_	1718382812407529472

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

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