Abstract
Local density total energy structural and electronic property studies using molecular cluster models with up to 98 atoms reveal that on coadsorption with O2: (i) K relaxes away from the Si surface with the KSi bond length increasing by ∼ 5% (and hence is more easily desorbed after catalytic oxidation); (ii) the O2 position and bond length are unchanged with the O2 more tightly bound to the Si surface (which explains the increased sticking coefficient); and (iii) additional charge transfer from K to the O2 antibonding orbitals and reduced O2 vibrational frequency (which help promote dissociation).
| Original language | English |
|---|---|
| Journal | Surface Science |
| Volume | 239 |
| Issue number | 1-2 |
| DOIs | |
| Publication status | Published - Dec 1 1990 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces
Cite this
Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1. / Ye, L.; Freeman, Arthur J; Delley, B.
In: Surface Science, Vol. 239, No. 1-2, 01.12.1990.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1
AU - Ye, L.
AU - Freeman, Arthur J
AU - Delley, B.
PY - 1990/12/1
Y1 - 1990/12/1
N2 - Local density total energy structural and electronic property studies using molecular cluster models with up to 98 atoms reveal that on coadsorption with O2: (i) K relaxes away from the Si surface with the KSi bond length increasing by ∼ 5% (and hence is more easily desorbed after catalytic oxidation); (ii) the O2 position and bond length are unchanged with the O2 more tightly bound to the Si surface (which explains the increased sticking coefficient); and (iii) additional charge transfer from K to the O2 antibonding orbitals and reduced O2 vibrational frequency (which help promote dissociation).
AB - Local density total energy structural and electronic property studies using molecular cluster models with up to 98 atoms reveal that on coadsorption with O2: (i) K relaxes away from the Si surface with the KSi bond length increasing by ∼ 5% (and hence is more easily desorbed after catalytic oxidation); (ii) the O2 position and bond length are unchanged with the O2 more tightly bound to the Si surface (which explains the increased sticking coefficient); and (iii) additional charge transfer from K to the O2 antibonding orbitals and reduced O2 vibrational frequency (which help promote dissociation).
UR - http://www.scopus.com/inward/record.url?scp=44949270084&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=44949270084&partnerID=8YFLogxK
U2 - 10.1016/0039-6028(90)90610-K
DO - 10.1016/0039-6028(90)90610-K
M3 - Article
VL - 239
JO - Surface Science
JF - Surface Science
SN - 0039-6028
IS - 1-2
ER -