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

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

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4 Citations (Scopus)

Abstract

In this work, we have tested 30 different adsorption situations in several coverage scenarios for the 1amino-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.
Original languageEnglish
Pages (from-to)1892-1897
JournalJournal of Computational Chemistry
Volume27
Issue number15
DOIs
Publication statusPublished - 30 Nov 2006

Keywords

  • ACP
  • Adsorption
  • Coverage
  • Si(100)

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