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

^*Corresponding author for this work

Physics and Astronomy

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

19 Scopus citations

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 (US)
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
State	Published - Dec 1 1990

ASJC Scopus subject areas

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

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10.1016/0039-6028(90)90610-K

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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",

note = "Funding Information: Work done at Northwestern University was supported by the Office of Naval Research (Grant No. NOOO14-89J-1290) and through a grant of computer time at GRAY Research, Inc.",

year = "1990",

month = dec,

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

language = "English (US)",

volume = "239",

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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.

N1 - Funding Information: Work done at Northwestern University was supported by the Office of Naval Research (Grant No. NOOO14-89J-1290) and through a grant of computer time at GRAY Research, Inc.

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).

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DO - 10.1016/0039-6028(90)90610-K

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ER -

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

Abstract

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