Driving forces for the adsorption of cyclopentene on InP(001) |
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| Authors: | PP Favero AC Ferraz WG Schmidt R Miotto |
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| Institution: | 1. Comando Geral de Tecnologia Aeroespacial, Instituto de Estudos Avançados, Divisão de Física Aplicada Caixa Postal 6044, CEP 12228–001, São José dos Campos, SP, Brazil;2. Instituto de Física da Universidade de São Paulo, Caixa Postal 66318, CEP 05315–970, São Paulo, SP, Brazil;3. Theoretische Physik, Universität Paderborn, 33095 Paderborn, Germany;4. Centro de Ciências Naturais e Humanas, Universidade Federal do ABC, Rua Santa Adelia 166, CEP 09210–170, Santo André, SP, Brazil |
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| Abstract: | In this work the interaction of cyclopentene with a set of InP(001) surfaces is investigated by means of the density functional theory. We propose a simple approach for evaluating the surface strain and based on it we have found a linear relation between bond and strain energies and the adsorption energy. Our results also indicate that the higher the bond energy, the more disperse the charge distribution is around the adsorption site associated to the high occupied state, a key feature that characterizes the adsorption process. Different adsorption coverages are used to evaluate the proposed equation. Our results suggest that the proposed approach might be extended to other systems where the interaction of the semiconductor surface and the molecule is restricted to first neighbor sites. |
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