Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

σ -bonding contribution of a strong π -acceptor molecule : Surface chemical bond of SO2 on Ni(100)

Tokushima, T. LU ; Sodeyama, Keitaro ; Harada, Yoshihisa ; Takata, Y. ; Nagasono, Mitsuru ; Kitajima, Yoshinori ; Tamenori, Y. ; Ohashi, H. ; Tsuneyuki, Shinji and Hiraya, A. , et al. (2008) In Physical Review B - Condensed Matter and Materials Physics 78(8).
Abstract

We study the electronic structure and chemical bonding of the SO2 molecule adsorbed on Ni(100) surface using x-ray emission spectroscopy at the O1s absorption edge. Elemental and symmetry specificities of the method enable us to directly probe surface chemical bonding formed by strong hybridization of O2p with Ni3d orbital. Contrary to the expected π bonding due to strong π acceptor character of the SO2 molecule, we find electronic structures with both σ and π characters just below the Ni Fermi level. The details of this complicated surface chemical bonding are discussed using a calculation based on density-functional theory.

Please use this url to cite or link to this publication:
author
; ; ; ; ; ; ; ; and , et al. (More)
; ; ; ; ; ; ; ; ; and (Less)
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B - Condensed Matter and Materials Physics
volume
78
issue
8
article number
085405
publisher
American Physical Society
external identifiers
  • scopus:49249106849
ISSN
1098-0121
DOI
10.1103/PhysRevB.78.085405
language
English
LU publication?
no
id
241f95d7-61c7-486a-b6fb-a8c75bbd6e66
date added to LUP
2023-08-25 17:06:30
date last changed
2023-08-29 10:29:43
@article{241f95d7-61c7-486a-b6fb-a8c75bbd6e66,
  abstract     = {{<p>We study the electronic structure and chemical bonding of the SO2 molecule adsorbed on Ni(100) surface using x-ray emission spectroscopy at the O1s absorption edge. Elemental and symmetry specificities of the method enable us to directly probe surface chemical bonding formed by strong hybridization of O2p with Ni3d orbital. Contrary to the expected π bonding due to strong π acceptor character of the SO2 molecule, we find electronic structures with both σ and π characters just below the Ni Fermi level. The details of this complicated surface chemical bonding are discussed using a calculation based on density-functional theory.</p>}},
  author       = {{Tokushima, T. and Sodeyama, Keitaro and Harada, Yoshihisa and Takata, Y. and Nagasono, Mitsuru and Kitajima, Yoshinori and Tamenori, Y. and Ohashi, H. and Tsuneyuki, Shinji and Hiraya, A. and Shin, S.}},
  issn         = {{1098-0121}},
  language     = {{eng}},
  month        = {{08}},
  number       = {{8}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review B - Condensed Matter and Materials Physics}},
  title        = {{σ -bonding contribution of a strong π -acceptor molecule : Surface chemical bond of SO2 on Ni(100)}},
  url          = {{http://dx.doi.org/10.1103/PhysRevB.78.085405}},
  doi          = {{10.1103/PhysRevB.78.085405}},
  volume       = {{78}},
  year         = {{2008}},
}