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Migration of Carbon into Subsurface Layers of Rh(100): A DFT Study
Author(s) -
Nieskens Davy L. S.,
CurullaFerré D.,
Niemantsverdriet J. W.
Publication year - 2006
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200500553
Subject(s) - octahedron , adsorption , carbon fibers , atom (system on chip) , carbon atom , chemistry , chemical physics , density functional theory , spheres , surface (topology) , crystallography , rhodium , materials science , computational chemistry , catalysis , physics , crystal structure , geometry , biochemistry , alkyl , organic chemistry , mathematics , astronomy , computer science , embedded system , composite material , composite number
The driving force for migration of carbon into positions immediately below the Rh(100) surface is explored by DFT calculations. Carbon atoms adsorb on the Rh surface at low concentrations, whereas at coverages exceeding one C per two Rh atoms, strong repulsive interactions energetically favour C atom configurations in subsurface positions (see picture; the dark spheres correspond to C atoms in surface and octahedral subsurface sites).