Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces

被引：16

作者：

Geragotelis, Andrew ^{[1
]}

Barnes, George L. ^{[1
]}

机构：

[1] Siena Coll, Dept Chem & Biochem, Loudonville, NY 12211 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 25期

基金：

美国国家科学基金会;

关键词：

CLASSICAL TRAJECTORY SIMULATIONS; MOLECULAR-DYNAMICS SIMULATIONS; H-ATOM ASSOCIATION; MASS-SELECTED IONS; INDUCED DISSOCIATION; ENERGY-TRANSFER; SHATTERING FRAGMENTATION; PROTONATED DIGLYCINE; PEPTIDE ARRAYS; SOFT;

D O I：

10.1021/jp402424z

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：

We report results from quantum mechanics/molecular mechanics (QM/MM) direct dynamics simulations of hyper-thermal collisions between N-protonated diglycine (gly(2)-H+) and a chemically modified (-COCl headgroup placed on the center chain) octanethiolate self-assembled monolayer (SAM) surfaces. Both fragmentation and reactivity are observed with the probability of each increasing with collision energy. Fragmentation occurs with a probability of 0.98 (out of 1) for a collision energy of 100 eV. Surface deposition, a subgroup of reactivity, is examined and compared to the experimental work of Laskin and co-workers (Phys. Chem. Chem. Phys. 2008, 10, 1079-90). We find that intact surface deposition is a rare event, peaking in probability at a collision energy of approximately 30-40 eV, which is in excellent agreement with experiment.

引用

页码：13087 / 13093

页数：7

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