Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study

In this study, we investigated the adsorption behaviors of the Co atom and CoO molecules on the MgO(100) surface, including the diffusion processes based on density functional theory calculations. The structure and growth morphology of the deposited cobalt oxide at various coverage levels as well as...

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Main Authors:	Zayed, A.O.H., Zain, S.M.
Format:	Article
Published:	Springer Verlag (Germany) 2016
Subjects:	QD Chemistry
Online Access:	https://doi.org/10.1007/s00214-016-1948-z https://doi.org/10.1007/s00214-016-1948-z

id	um-18679
recordtype	eprints
spelling	um-186792018-05-15T06:27:21Z Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study Zayed, A.O.H. Zain, S.M. QD Chemistry In this study, we investigated the adsorption behaviors of the Co atom and CoO molecules on the MgO(100) surface, including the diffusion processes based on density functional theory calculations. The structure and growth morphology of the deposited cobalt oxide at various coverage levels as well as the magnetic properties are also discussed. The CoO molecule is found to bind more strongly to the surface compared to the isolated neutral Co atom, which is physically adsorbed on top of the surface oxygen site. Different to the isolated Co atom, the diffusion path of CoO molecule predominantly involves 90° rotation movements about its ends, while the surface hollow site acts as the saddle point for the hopping of the Co atom between two adjacent oxygen sites. A two-dimensional growth mode is observed to be the dominant layer growth mechanism for CoO on the magnesia surface, where the antiferromagnetic state is energetically more favorable compared to the ferromagnetic state. Based on the charge transfer and the density of state distribution, the interaction with the magnesia substrate does not affect the magnetic properties of the CoO monolayer. Springer Verlag (Germany) 2016 Article PeerReviewed https://doi.org/10.1007/s00214-016-1948-z Zayed, A.O.H.; Zain, S.M. (2016) Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) <http://eprints.um.edu.my/view/publication/Theoretical_Chemistry_Accounts=3A_Theory,_Computation,_and_Modeling_=28Theoretica_Chimica_Acta=29.html>, 135 (8). p. 193. ISSN 1432-881X http://eprints.um.edu.my/18679/
repository_type	Digital Repository
institution_category	Local University
institution	University Malaya
building	UM Research Repository
collection	Online Access
topic	QD Chemistry
spellingShingle	QD Chemistry Zayed, A.O.H. Zain, S.M. Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
description	In this study, we investigated the adsorption behaviors of the Co atom and CoO molecules on the MgO(100) surface, including the diffusion processes based on density functional theory calculations. The structure and growth morphology of the deposited cobalt oxide at various coverage levels as well as the magnetic properties are also discussed. The CoO molecule is found to bind more strongly to the surface compared to the isolated neutral Co atom, which is physically adsorbed on top of the surface oxygen site. Different to the isolated Co atom, the diffusion path of CoO molecule predominantly involves 90° rotation movements about its ends, while the surface hollow site acts as the saddle point for the hopping of the Co atom between two adjacent oxygen sites. A two-dimensional growth mode is observed to be the dominant layer growth mechanism for CoO on the magnesia surface, where the antiferromagnetic state is energetically more favorable compared to the ferromagnetic state. Based on the charge transfer and the density of state distribution, the interaction with the magnesia substrate does not affect the magnetic properties of the CoO monolayer.
format	Article
author	Zayed, A.O.H. Zain, S.M.
author_facet	Zayed, A.O.H. Zain, S.M.
author_sort	Zayed, A.O.H.
title	Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
title_short	Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
title_full	Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
title_fullStr	Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
title_full_unstemmed	Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study
title_sort	atomic scale behavior, growth morphology and magnetic properties of coo on mgo(100) surface: a density functional study
publisher	Springer Verlag (Germany)
publishDate	2016
url	https://doi.org/10.1007/s00214-016-1948-z https://doi.org/10.1007/s00214-016-1948-z
first_indexed	2018-09-06T06:52:45Z
last_indexed	2018-09-06T06:52:45Z
_version_	1610840030753849344

Atomic scale behavior, growth morphology and magnetic properties of CoO on MgO(100) surface: a density functional study

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