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Lead adsorption on the pseudo‐10‐fold surface of the Al 13 Co 4 complex metallic alloy: A first principle study
Author(s) -
Villaseca S. Alarcón,
Dubois J.M.,
Gaudry É.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24142
Subject(s) - orthorhombic crystal system , adsorption , intermetallic , scanning tunneling microscope , ab initio , metal , chemistry , ab initio quantum chemistry methods , crystallography , alloy , first principle , materials science , fold (higher order function) , computational chemistry , density functional theory , molecule , nanotechnology , crystal structure , metallurgy , organic chemistry , mechanical engineering , engineering
A first principle study of lead adsorption on the pseudo‐10‐fold surface of the orthorhombic Al 13 Co 4 intermetallic compound has been performed using four possible structural models as substrate. Coverage between atomic adsorption to near 0.08 atm./Å 2 has been considered. Relative adsorption energies of Pb atoms on different surface sites in addition with simulated scanning tunneling microscopy images were obtained for each model. Our ab initio calculations demonstrate that the experimental results published recently, highlighting (i) the presence of a preferential adsorption site and (ii) the formation of Pb rows extending along the [010] direction [ N. J. Phys. 2011, 13 , 10301114] can be only reproduced using a dense Al‐rich termination as the substrate structural model. This result confirms the previously established structural model for the (100) surface of orthorhombic Al 13 Co 4 [ Phys. Rev. B 2011, 84 , 085411]. This study then provides an understanding of the experimental observations for the different lead coverages. © 2012 Wiley Periodicals, Inc.