Structural and electronic properties of carbon adsorbed on Fe(100) |
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Authors: | X Tan J Zhou F Liu Y Peng and B Zhao |
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Institution: | (1) Department of Materials Science and Engineering, Carnegie Mellon University, Pittsburgh, Pennsylvania, 15213, U.S.A.;(2) CRMCN-CNRS, Campus de Luminy, 13288 Marseille cedex 9, France;(3) Present address: CEMES, 31055 Toulouse cedex 4, France;(4) Electronics and Telecommunication Research Institute, Daejeon, 305-350, Korea;(5) Physics Department, Carnegie Mellon University, Pittsburgh, Pennsylvania, 15213, U.S.A. |
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Abstract: | Density functional theory within general gradient approximation (GGA) has
been used to investigate sub-monolayer carbon atom adsorbed on Fe(100) as a
function of coverage. The carbon atoms prefer to adsorb in the fourfold
hollow site and bind strongly with the Fe surfaces. There is a substantial
and strong coverage dependence of the carbon-induced expansion of the first
interlayer spacing, reflecting a weakening of Fe–Fe bonds between the two
outermost substrate layers. Some charge is found to transfer from substrate
Fe to the adsorbate C atoms, which is responsible for the increase of work
function. The density of states (DOS) analysis indicates the bonding of
carbon with the first surface layer Fe atoms is primarily due to the
interaction between Fe 3dx2-y2, xy and C 2px, y orbitals, and the
bonding of carbon with the second surface layer Fe atom that sits directly
below the carbon atom is mainly from interaction between the minority spin
Fe 3dz2 and C 2pz orbitals. |
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Keywords: | |
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