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First-principles study of initial stage of Ni thin-film growth on a TiO2 (110) surface

Published online by Cambridge University Press:  31 January 2011

P. L. Cao ,
D. E. Ellis  and
V. P. Dravid
P. L. Cao
Affiliation:
Department of Physics, Zhejiang University, Hangzhou 310027, People's Republic of China, and Department of Physics & Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208
D. E. Ellis
Affiliation:
Department of Physics & Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208
V. P. Dravid
Affiliation:
Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208
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Abstract

The bonding structure and binding character for the initial stage of thin-film growth of Ni on a rutile (110) surface were studied using first-principles density functional theory. Our results show that, in the first monolayer, Ni atoms are preferentially adsorbed on top of bridging oxygen atoms and upon secondary surface oxygen. The bond strength between Ni adatom and substrate is much stronger than that between Ni adatoms. About 0.3 electrons are transferred from Ni atoms to substrate in low coverage; the adsorption of additional Ni atoms on neighboring sites decreases this transfer. In addition to the ionic bonding component, some covalent character is found in the Ni adatom–substrate bond.

Type
Articles
Information
Journal of Materials Research , Volume 14 , Issue 9 , September 1999 , pp. 3684 - 3689
Copyright
Copyright © Materials Research Society 1999

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