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Santos HR, Ujaque G, Ramos MJ, et al. QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface. J Comput Chem. 2006;27(15):1892-7doi: 10.1002/jcc.20513.
Santos, H. R., Ujaque, G., Ramos, M. J., & Gomes, J. A. (2006). QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface. Journal of computational chemistry, 27(15), 1892-7. https://doi.org/10.1002/jcc.20513
Santos, Hugo R R, et al. "QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface." Journal of computational chemistry vol. 27,15 (2006): 1892-7. doi: https://doi.org/10.1002/jcc.20513
Santos HR, Ujaque G, Ramos MJ, Gomes JA. QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface. J Comput Chem. 2006 Nov 30;27(15):1892-7. doi: 10.1002/jcc.20513. PMID: 16983672.
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J Comput Chem. 2006 Nov 30;27(15):1892-7. doi: 10.1002/jcc.20513.

QM/QM study of the coverage effects on the adsorption of amino-cyclopentene at the Si(100) surface.

Journal of computational chemistry

Hugo R R Santos, Gregori Ujaque, Maria J Ramos, José A N F Gomes

Affiliations

  1. REQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal.

PMID: 16983672 DOI: 10.1002/jcc.20513

Abstract

In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1-amino-3-cyclopentene (ACP) molecule on the Si(100) surface. We have used a five-spot testing zone inserted in the high-level part of a quantum-mechanical/quantum-mechanical study performed in a big cluster. By defining several different scenarios, each one with a typical adsorption energy, we were able to understand in detail the process of surface functionalization. We are able to justify why the functionalization of this silicon surface achieves only a coverage of approximately 0.5 ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain.

Copyright 2006 Wiley Periodicals, Inc.

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