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• W1971648352 abstract "Modern quantum chemical methods can be used to investigate many properties of novel molecules and materials with predictive power. We have carried out accurate quantum chemical calculations with cluster models to investigate chemical reactions on semiconductor surfaces. The structure–property relationships that emerge from these studies are illustrated with particular emphasis on silicon as well as indium phosphide surface chemistry. Some new strategies that we have developed to provide a proper balance between covalent and dative bonding in compound semiconductors are discussed. Embedded cluster models have been used in some cases to include the effects of the surroundings on the active region. The structural and mechanistic understanding that emerges from our studies is illustrated by selected results on atomic layer deposition of Al2O3 on silicon and hydrogenation of P-rich and In-rich indium phosphide surfaces." @default.
• W1971648352 created "2016-06-24" @default.
• W1971648352 creator A5000577448 @default.
• W1971648352 creator A5011183754 @default.
• W1971648352 date "2004-02-20" @default.
• W1971648352 modified "2023-10-11" @default.
• W1971648352 title "Quantum chemical studies of semiconductor surface chemistry using cluster models" @default.
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• W1971648352 doi "https://doi.org/10.1080/00268970410001675590" @default.
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