Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1

L. Ye; A. J. Freeman; B. Delley

doi:10.1016/0039-6028(90)90610-K

Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1

L. Ye, A. J. Freeman, B. Delley

Northwestern University

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

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
Pages (from-to)	L526-L530
Journal	Surface Science
Volume	239
Issue number	1-2
DOIs	https://doi.org/10.1016/0039-6028(90)90610-K
Publication status	Published - Dec 1 1990

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

Access to Document

10.1016/0039-6028(90)90610-K

Fingerprint Dive into the research topics of 'Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1'. Together they form a unique fingerprint.

Cite this

@article{02d4a009e4344b3b9935a70985162c73,

title = "Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1",

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).",

author = "L. Ye and Freeman, {A. J.} and B. Delley",

year = "1990",

month = dec,

day = "1",

doi = "10.1016/0039-6028(90)90610-K",

language = "English",

volume = "239",

pages = "L526--L530",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "1-2",

}

TY - JOUR

T1 - Electronic structure and possible mechanism of potassium induced promotion of oxidation of Si(001)2 × 1

AU - Ye, L.

AU - Freeman, A. 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

AN - SCOPUS:44949270084

VL - 239

SP - L526-L530

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 1-2

ER -