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

被引：6
作者：
Barone, Vincenzo [1 ]
Cacelli, Ivo [2 ]
Ferretti, Alessandro [3 ]
Monti, Susanna [3 ]
Prampolini, Giacomo [1 ]
机构：
[1] Scuola Normale Super Pisa, I-56126 Pisa, Italy
[2] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy
[3] ICCOM CNR, Area Ric, I-56124 Pisa, Italy
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 10期
关键词：
PARTICLE MESH EWALD; ATOM FORCE-FIELD; ALKYL MONOLAYERS; TERMINATED SI(111); MOLECULAR SIMULATION; DNA HYBRIDIZATION; GAS-PHASE; ADSORPTION; SAMS; SPECTROSCOPY;
D O I：
10.1021/jp111150d
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：4145 / 4154
页数：10
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