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A Quantum-Mechanical Cluster Model of the Interaction of Surface-Active Molecules with Deformed Metals

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Abstract

By using of the semiempirical PM3 method, we propose a quantum-mechanical model of the interaction of surface-active molecules with deformed sp-metals. We show that cetyl alcohol decreases the forces of interatomic bonds for aluminum clusters and oleic acid has a similar influence on tin clusters. We obtain a satisfactory agreement between the numerical results and experimental data in a wide range of stresses covering both the elastic and plastic regions.

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  1. Karpenko Physicomechanical Institute, Ukrainian Academy of Sciences, Lviv

    V. I. Kopylets'

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  1. V. I. Kopylets'
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Kopylets', V.I. A Quantum-Mechanical Cluster Model of the Interaction of Surface-Active Molecules with Deformed Metals. Materials Science 36, 897–900 (2000). https://doi.org/10.1023/A:1011347123880

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  • DOI: https://doi.org/10.1023/A:1011347123880

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