金刚石表面氟化的第一性原理动力学

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2025-06-18 DOI:10.1021/acs.langmuir.5c01587

Henry Thake, Stephen J. Jenkins

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引用次数: 0

摘要

我们提出了分子氟解离吸附在清洁C{001}上的第一性原理动态模拟，并根据撞击位置、分子取向和表面温度的相互作用确定了一系列可能的结果。这包括一个氟原子的吸附和另一个氟原子的解吸，在这种情况下，表面和孤立的原子都获得了自由基的性质。然而，在大多数情况下，两个氟原子要么吸附在单个表面二聚体的两端，要么吸附在两个这样的二聚体上。在前一种情况下，反应终点本质上是封闭壳层，而在后一种情况下，表面获得单线态双自由基特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First-Principles Dynamics of the Surface Fluorination of Diamond

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First-Principles Dynamics of the Surface Fluorination of Diamond

We present first-principles dynamic simulations of molecular fluorine dissociatively adsorbing on clean C{001} and identify a range of possible outcomes depending upon the interplay of impact site, molecular orientation, and surface temperature. These include adsorption of a single fluorine atom with desorption of the other, in which case both the surface and the isolated atom gain radical character. In most scenarios, however, both fluorine atoms adsorb, either at opposite ends of a single surface dimer or on two such dimers. In the former situation the reaction end-point is closed-shell in nature, whereas in the latter the surface acquires singlet diradical character.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).