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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2006

Autores

Hugo R R Santos (Autor) Outra; Gregori Ujaque (Autor) Outra; Maria J Ramos (Autor) FCUP; Jose A N F Gomes (Autor) FCUP

Revista

Título: Journal of Computational Chemistry

Vol. 27

Páginas: 1892-1897

ISSN: 0192-8651

Editora: Wiley-Blackwell

Indexação

ISI Web of Knowledge - 4 Citações

Scopus - 4 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-004-G02

DOI: 10.1002/jcc.20513

Abstract (EN): 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 similar to 0.5ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain. (C) 2006 Wiley Periodicals, Inc.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 6