Open AccessA STUDY OF THE CHEMISORPTION OF CH3NO2 ON Cu(lll) SURFACE
Author(s) -
Zhiqiang Du,
Zhang Xun-Sheng
Publication year - 1993
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.42.2024
Subject(s) - cndo/2 , chemisorption , atomic orbital , adsorption , molecular orbital , materials science , surface (topology) , orientation (vector space) , atomic physics , molecular physics , chemistry , physics , molecule , geometry , organic chemistry , quantum mechanics , mathematics , electron
The chemisorption of CH3NO2 on Cu(111) surface has been studied by the semiempirical quantum mechanical method (CNDO/2) of cluster models. The results indicate that the bridge site of Cu(111) is preferable for CH3NO2 adsorption, the orientation of CH3NO2 adsorption is that -NO2 points downward to the Cu surface, and the angle between the plane ONO and Cu-Cu bond is 60o. The orientation of adsorption and the density of states calculated by CNDO/2 calculation are in agreement with the experimental results. The analyses of atomic orbital percentages show that CH3NO2 adsorption is the result of interaction of 2p atomic orbitals of 0 for CH3NO2 with 3d atomic orbitals of Cu.