CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GaAs (110) SURFACE FROM AB INITIO THEORY.

John J. Barton; Coenraad A. Swarts; William A. Goddard; T. C. McGill

doi:10.1116/1.570462

CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GaAs (110) SURFACE FROM AB INITIO THEORY.

John J. Barton
, Coenraad A. Swarts
, William A. Goddard
, T. C. McGill

Research output: Contribution to journal › Conference article › peer-review

Abstract

Quantum chemical methods are applied to the structure of the clean GaAs (110) surface and the chemisorption of oxygen and aluminum. It is found that results for small clusters give geometries for the clean surface in agreement with those observed experimentally. It is proposed that an intermediate stage of oxidation would exist in which the O atom binds to a surface As. The investigation shows that the initial site of Al chemisorbed on GaAs (110) has the Al bonded to the surface Ga. Geometries and chemical shifts are reported for both O and Al on GaAs (110). The chemical shifts are in agreement with recent experimental results.

Original language	English
Pages (from-to)	164-168
Number of pages	5
Journal	J Vac Sci Technol
Volume	17
Issue number	1
DOIs	https://doi.org/10.1116/1.570462
Publication status	Published - 1 Jan 1979
Externally published	Yes
Event	Proc of the Natl Symp of the Am Vac Soc, 26th - New York, NY, USA Duration: 1 Oct 1979 → 5 Oct 1979

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title = "CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GaAs (110) SURFACE FROM AB INITIO THEORY.",

abstract = "Quantum chemical methods are applied to the structure of the clean GaAs (110) surface and the chemisorption of oxygen and aluminum. It is found that results for small clusters give geometries for the clean surface in agreement with those observed experimentally. It is proposed that an intermediate stage of oxidation would exist in which the O atom binds to a surface As. The investigation shows that the initial site of Al chemisorbed on GaAs (110) has the Al bonded to the surface Ga. Geometries and chemical shifts are reported for both O and Al on GaAs (110). The chemical shifts are in agreement with recent experimental results.",

author = "Barton, \{John J.\} and Swarts, \{Coenraad A.\} and Goddard, \{William A.\} and McGill, \{T. C.\}",

year = "1979",

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doi = "10.1116/1.570462",

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journal = "J Vac Sci Technol",

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T1 - CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GaAs (110) SURFACE FROM AB INITIO THEORY.

AU - Barton, John J.

AU - Swarts, Coenraad A.

AU - Goddard, William A.

AU - McGill, T. C.

PY - 1979/1/1

Y1 - 1979/1/1

N2 - Quantum chemical methods are applied to the structure of the clean GaAs (110) surface and the chemisorption of oxygen and aluminum. It is found that results for small clusters give geometries for the clean surface in agreement with those observed experimentally. It is proposed that an intermediate stage of oxidation would exist in which the O atom binds to a surface As. The investigation shows that the initial site of Al chemisorbed on GaAs (110) has the Al bonded to the surface Ga. Geometries and chemical shifts are reported for both O and Al on GaAs (110). The chemical shifts are in agreement with recent experimental results.

AB - Quantum chemical methods are applied to the structure of the clean GaAs (110) surface and the chemisorption of oxygen and aluminum. It is found that results for small clusters give geometries for the clean surface in agreement with those observed experimentally. It is proposed that an intermediate stage of oxidation would exist in which the O atom binds to a surface As. The investigation shows that the initial site of Al chemisorbed on GaAs (110) has the Al bonded to the surface Ga. Geometries and chemical shifts are reported for both O and Al on GaAs (110). The chemical shifts are in agreement with recent experimental results.

UR - https://www.scopus.com/pages/publications/0018335387

U2 - 10.1116/1.570462

DO - 10.1116/1.570462

M3 - Conference article

AN - SCOPUS:0018335387

VL - 17

SP - 164

EP - 168

JO - J Vac Sci Technol

JF - J Vac Sci Technol

IS - 1

T2 - Proc of the Natl Symp of the Am Vac Soc, 26th

Y2 - 1 October 1979 through 5 October 1979

ER -

CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GaAs (110) SURFACE FROM AB INITIO THEORY.

Abstract

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