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

✍ Scribed by Hugo R. R. Santos; Gregori Ujaque; Maria J. Ramos; José A. N. F. Gomes

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
189 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 ˜0.5ML (half monolayer) and why the completely covered surface should be thermodynamically impossible to obtain. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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