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Title: First-principles study of initial stage of Ni thin-film growth on a TiO{sub 2} (110) surface

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. {copyright} {ital 1999 Materials Research Society.}

Authors:
 [1];  [2];  [3]
  1. Department of Physics, Zhejiang University, Hangzhou 310027, Peoples Republic of (China)|[Department of Physics Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208 (United States)
  2. Department of Physics Astronomy and Materials Research Center, Northwestern University, Evanston, Illinois 60208 (United States)
  3. Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208 (United States)
Publication Date:
OSTI Identifier:
690701
Resource Type:
Journal Article
Journal Name:
Journal of Materials Research
Additional Journal Information:
Journal Volume: 14; Journal Issue: 9; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; TITANIUM COMPOUNDS; OXYGEN COMPOUNDS; THIN FILMS; NICKEL; TITANIUM OXIDES; INTERFACES; ADSORPTION; DEPOSITION; CHEMICAL BONDS; ELECTRONIC STRUCTURE; CERAMICS

Citation Formats

Cao, P.L., Ellis, D.E., and Dravid, V.P. First-principles study of initial stage of Ni thin-film growth on a TiO{sub 2} (110) surface. United States: N. p., 1999. Web. doi:10.1557/JMR.1999.0497.
Cao, P.L., Ellis, D.E., & Dravid, V.P. First-principles study of initial stage of Ni thin-film growth on a TiO{sub 2} (110) surface. United States. doi:10.1557/JMR.1999.0497.
Cao, P.L., Ellis, D.E., and Dravid, V.P. Wed . "First-principles study of initial stage of Ni thin-film growth on a TiO{sub 2} (110) surface". United States. doi:10.1557/JMR.1999.0497.
@article{osti_690701,
title = {First-principles study of initial stage of Ni thin-film growth on a TiO{sub 2} (110) surface},
author = {Cao, P.L. and Ellis, D.E. and Dravid, V.P.},
abstractNote = {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. {copyright} {ital 1999 Materials Research Society.}},
doi = {10.1557/JMR.1999.0497},
journal = {Journal of Materials Research},
number = 9,
volume = 14,
place = {United States},
year = {1999},
month = {9}
}