logotype

Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study

Research Area: Uncategorized Year: 2011
Type of Publication: Article
Authors:
Journal: JOURNAL OF PHYSICAL CHEMISTRY C Volume: 115
Number: 10 Pages: 4145-4154
Month: March
ISSN: 1932-7447
Abstract:
The optimal coverage of a silicon(111) surface functionalized with small organic chains is identified by a computational approach that combines quantum mechanical calculations and classical molecular dynamics simulations. Quantum mechanics is used to evaluate the binding energy of the adsorbed organic molecules. A specific and accurate force-field, developed previously, is employed to perform all-atom molecular dynamic simulations of differently functionalized surfaces in solution. Several coverage percentages with both amine- and methyl-terminated propyl chains are compared through their free energies, pair correlation functions, solvent distributions, and internal conformations. Both types of functionalization yield a coating of similar to 55%, but the alkyl-amine coverage free energy is remarkably lower in all cases due to more favorable interactions with the polar solvent.
[ Back ]
Copyright © CSGI 2012 - Credits - Cookie Policy - Privacy - Consorzio per lo Sviluppo dei Sistemi a Grande Interfase, via della Lastruccia 3, 50019, Sesto Fiorentino, Italy