Effect of surface stiffness on the efficiency of surface-induced dissociation

文献信息

发布日期 2001-05-03

DOI 10.1039/B100892G

影响因子 3.676

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摘要

Classical trajectory simulations are performed to study the energy transfer and unimolecular dynamics associated with collisions of Cr(CO)6+ ions with n-hexyl thiolate self-assembled monolayer (SAM) and diamond{111} surfaces at a collision energy and angle of 30 eV and 45°. The trajectories are calculated with an analytic potential energy function fit to high-level ab initio calculations and experimental data. The “soft ” SAM and “hard” diamond surfaces have highly different collision dynamics. The average percent energy transfer to Cr(CO)6+ internal degrees of freedom, the surface, and Cr(CO)6+ translation are 10, 60 and 21% respectively, for the SAM surface and 30, 14 and 56% for the diamond surface. The Cr(CO)6+ ions, which collide with the SAM surface, dissociate by intramolecular vibrational energy redistribution (IVR) and lifetimes in accord with RRKM theory. In contrast, Cr(CO)6+ ions, activated by collision with the diamond surface, dissociate ia direct translation to vibration (T–V) energy transfer and a shattering mechanism.

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来源期刊

Physical Chemistry Chemical Physics

CiteScore: 5.5

自引率: 10.3%

年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.