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A theoretical study of hydrogen surface coverage over Ni(100)
Author(s) -
Ruette Fernando,
Ludeñta Eduardo V.,
Hernǎandez Antonio
Publication year - 1986
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.560290530
Subject(s) - mindo , hydrogen , thermal desorption , adsorption , desorption , surface (topology) , thermal , chemical physics , chemistry , atomic physics , order (exchange) , molecular orbital , computational chemistry , thermodynamics , physics , molecule , geometry , mathematics , organic chemistry , finance , economics
We have used the MINDO/SR molecular orbital method in order to model the migration of hydrogen atoms over a Ni(100) surface. The present calculations indicate the existence of two different states for adsorbed hydrogen, a result which is in agreement with experimental thermal desorption data and LEED . A detailed analysis of the electronic factors involved in this process is presented.