Open AccessSW -Xa-SCF METHOD CALCULATION FOR HYDROGEN CHEMISORPTION ON Al(111) SURFACE
Author(s) -
Tian Zeng-ju,
Huang Yi,
Kaiming Zhang
Publication year - 1985
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.34.552
Subject(s) - chemisorption , bridge (graph theory) , materials science , binding energy , hydrogen , substrate (aquarium) , surface (topology) , molecular physics , atomic physics , chemistry , physics , adsorption , geometry , geology , medicine , oceanography , organic chemistry , mathematics
The chemisorptions for H/A1(111) with bridge site and top site models are studied by SCF-Xa scattered wave method. It is shown that the binding energy for the top site model is more favorable to that for the bridge model. In the case of top site chemi-sorption, the bonding properties between the adatom H and the substrate are discussed in some detail.