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

• Type: Article in International Scientific Journal
• Date: 2006

Authors

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

Journal

Title: Journal of Computational Chemistry

Vol. 27

Pages: 1892-1897

ISSN: 0192-8651

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 4 Citations

Scopus - 4 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 6