Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface

L. Spiess; P. S. Mangat; S. P. Tang; K. M. Schirm; A. J. Freeman; P. Soukiassian

doi:10.1016/0039-6028(93)90650-9

Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface

L. Spiess^*, P. S. Mangat, S. P. Tang, K. M. Schirm, A. J. Freeman, P. Soukiassian

^*Corresponding author for this work

Physics and Astronomy

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

23 Scopus citations

Abstract

The Na/Si(100)2 × 1 interface is studied by both ab initio local density functional total energy DMol molecular calculations using very large cluster models and photoemission EXAFS which provides the unique feature of probing both Na adsorbate and Si substrate environments. Theoretical and experimental bond lengths are found to be in very good agreement and enable a definite assignment of the adsorption site: Na is adsorbed on a single site, the cave, with no Na-Na distance consistent with any "double layer" models. The growth and existence of a second Na layer are shown to occur only in presence of very low level impurities.

Original language	English (US)
Pages (from-to)	L631-L637
Journal	Surface Science
Volume	289
Issue number	3
DOIs	https://doi.org/10.1016/0039-6028(93)90650-9
State	Published - Jun 1 1993

ASJC Scopus subject areas

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

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10.1016/0039-6028(93)90650-9

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@article{d19f704be4514b81a4fcff4a068f91d9,

title = "Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface",

abstract = "The Na/Si(100)2 × 1 interface is studied by both ab initio local density functional total energy DMol molecular calculations using very large cluster models and photoemission EXAFS which provides the unique feature of probing both Na adsorbate and Si substrate environments. Theoretical and experimental bond lengths are found to be in very good agreement and enable a definite assignment of the adsorption site: Na is adsorbed on a single site, the cave, with no Na-Na distance consistent with any {"}double layer{"} models. The growth and existence of a second Na layer are shown to occur only in presence of very low level impurities.",

author = "L. Spiess and Mangat, {P. S.} and Tang, {S. P.} and Schirm, {K. M.} and Freeman, {A. J.} and P. Soukiassian",

note = "Funding Information: This work was supported at Northwestern University by the US Office of Naval Research under grant N00014-895-1290a nd by a computing grant at the US Naval Oceanographic Office, Stennis Funding Information: Space Center, Mississippi, at Northern Illinois University by the US National Science Foundation under contract No. DMR 92-23710a nd at Commissariat8 I{\textquoteright}Energie Atomique by the Minis&e de la Recherche et de la Technologie (MRT). We are gratefult o the SynchrotronR adiation Center staff of the Universityo f Wisconsin-Madison for its expert technicala ssistance.",

year = "1993",

month = jun,

day = "1",

doi = "10.1016/0039-6028(93)90650-9",

language = "English (US)",

volume = "289",

pages = "L631--L637",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "3",

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TY - JOUR

T1 - Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface

AU - Spiess, L.

AU - Mangat, P. S.

AU - Tang, S. P.

AU - Schirm, K. M.

AU - Freeman, A. J.

AU - Soukiassian, P.

N1 - Funding Information: This work was supported at Northwestern University by the US Office of Naval Research under grant N00014-895-1290a nd by a computing grant at the US Naval Oceanographic Office, Stennis Funding Information: Space Center, Mississippi, at Northern Illinois University by the US National Science Foundation under contract No. DMR 92-23710a nd at Commissariat8 I’Energie Atomique by the Minis&e de la Recherche et de la Technologie (MRT). We are gratefult o the SynchrotronR adiation Center staff of the Universityo f Wisconsin-Madison for its expert technicala ssistance.

PY - 1993/6/1

Y1 - 1993/6/1

N2 - The Na/Si(100)2 × 1 interface is studied by both ab initio local density functional total energy DMol molecular calculations using very large cluster models and photoemission EXAFS which provides the unique feature of probing both Na adsorbate and Si substrate environments. Theoretical and experimental bond lengths are found to be in very good agreement and enable a definite assignment of the adsorption site: Na is adsorbed on a single site, the cave, with no Na-Na distance consistent with any "double layer" models. The growth and existence of a second Na layer are shown to occur only in presence of very low level impurities.

AB - The Na/Si(100)2 × 1 interface is studied by both ab initio local density functional total energy DMol molecular calculations using very large cluster models and photoemission EXAFS which provides the unique feature of probing both Na adsorbate and Si substrate environments. Theoretical and experimental bond lengths are found to be in very good agreement and enable a definite assignment of the adsorption site: Na is adsorbed on a single site, the cave, with no Na-Na distance consistent with any "double layer" models. The growth and existence of a second Na layer are shown to occur only in presence of very low level impurities.

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U2 - 10.1016/0039-6028(93)90650-9

DO - 10.1016/0039-6028(93)90650-9

M3 - Article

AN - SCOPUS:0027609738

SN - 0039-6028

VL - 289

SP - L631-L637

JO - Surface Science

JF - Surface Science

IS - 3

ER -

Combined theoretical and experimental determination of the atomic structure and adsorption site of Na on the Si(100)2 × 1 surface

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ASJC Scopus subject areas

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