Ab initio molecular orbital study of the GaAs hydrides
- Philadelphia Coll. of Textiles and Sciences, PA (United States)
- Univ. of Delaware, Newark (United States)
- Oklahoma State Univ., Stillwater (United States)
The interaction of GaH{sub x} (x = 0{minus}3), electron deficient in the valence shell, and of AsH{sub x} (x = 0{minus}3), electron rich in the valence shell, has been studied by using ab initio molecular orbital methods, which include Moller-Plesset correlation corrections to the fourth order, MP4SDTQ. In most instances, Hartree-Fock (HF) optimizations were used to determine local minima, and in a few cases, MP2 = Full optimizations or MCSCF optimizations were also employed. This research corroborates the work reported by others for the electronic states of GaH, GaH{sub 2}, GaH, AsH, AsH{sub 2}, AsH{sub 3}, and GaAs. The authors report two structures for (GaAs){sub 2}(dimer); the lowest energy conformer appears to be a special case of {mu}-bridged Ga-As{sub 2}-Ga. Monovalent Ga is proposed to explain the lowest energy structure of GaAsH{sub 2}. The lowest energy tetrahydride, H{sub 2}Ga-AsH{sub 2}, is a classical Lewis structure. A double Lewis acid/base adduct, (H{sub 2}Ga-AsH{sub 2}){sub 2}, which can be interpreted in terms of {mu}-bridging, is the dimer structure. This research supports the formations of Lewis acid/base adducts in the thin-film deposition of GaAs by chemical vapor deposition.
- OSTI ID:
- 7017560
- Journal Information:
- Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 95:20; ISSN 0022-3654; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
400201* -- Chemical & Physicochemical Properties
ARSENIC COMPOUNDS
ARSENIC HYDRIDES
ARSENIDES
BASES
CHEMICAL COATING
CHEMICAL VAPOR DEPOSITION
DATA
DEPOSITION
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
FILMS
GALLIUM ARSENIDES
GALLIUM COMPOUNDS
HARTREE-FOCK METHOD
HYDRIDES
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC ACIDS
LEWIS ACIDS
LEWIS BASES
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NUMERICAL DATA
PNICTIDES
SELF-CONSISTENT FIELD
SURFACE COATING
THIN FILMS