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氮在W(100)表面的吸附：对吸附动力学描述的改进，进一步协调理论与实验

The Sticking of N on W(100) Surface: An Improvement in the Description of the Adsorption Dynamics Further Reconciling Theory and Experiment.

作者信息

Rutigliano Maria, Pirani Fernando

机构信息

Istituto per la Scienza e Tecnologia dei Plasmi (ISTP), Consiglio Nazionale delle Ricerche (CNR), Via Amendola 122/D, 70126 Bari, Italy.

Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy.

出版信息

Molecules. 2023 Nov 11;28(22):7546. doi: 10.3390/molecules28227546.

DOI:10.3390/molecules28227546
PMID:38005267
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10673241/
Abstract

The adsorption of nitrogen molecules on a (100) tungsten surface has been studied using a new potential energy surface in which long-range interactions are suitably characterized and represented by the Improved Lennard-Jones function. The new potential energy surface is used to carry out molecular dynamics simulations by adopting a semiclassical collisional method that explicitly includes the interaction with the surface phonons. The results of the sticking probability, evaluated as a function of the collision energy, are in good agreement with those obtained in the experiments and improve the already good comparison recently obtained with calculations performed using interactions from the Density Functional Theory method and corrected for long-range van der Waals contributions. The dependence of trapping probability on the surface temperature for a well-defined collision energy has also been investigated.

摘要

利用一种新的势能面研究了氮分子在（100）钨表面的吸附，该势能面中长程相互作用通过改进的 Lennard-Jones 函数得到了恰当的表征和描述。采用半经典碰撞方法并明确考虑与表面声子的相互作用，利用新的势能面进行了分子动力学模拟。作为碰撞能量函数评估的 sticking 概率结果与实验结果吻合良好，并且相较于最近使用密度泛函理论方法的相互作用计算结果（已针对长程范德华贡献进行校正），进一步改善了原本就不错的对比情况。还研究了在确定的碰撞能量下捕获概率对表面温度的依赖性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/df04a2d9ee18/molecules-28-07546-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/1a23b355d042/molecules-28-07546-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/f374f4d57fda/molecules-28-07546-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/e63aa2bd8d5c/molecules-28-07546-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/383834403c73/molecules-28-07546-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/8278a82338ef/molecules-28-07546-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/df04a2d9ee18/molecules-28-07546-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/1a23b355d042/molecules-28-07546-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/f374f4d57fda/molecules-28-07546-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/e63aa2bd8d5c/molecules-28-07546-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/383834403c73/molecules-28-07546-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/8278a82338ef/molecules-28-07546-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/173a/10673241/df04a2d9ee18/molecules-28-07546-g006.jpg

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本文引用的文献

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Scattering of N Molecules from Silica Surfaces: Effect of Polymorph and Surface Temperature.N 分子在二氧化硅表面的散射：多晶型和表面温度的影响。
Molecules. 2022 Nov 2;27(21):7445. doi: 10.3390/molecules27217445.
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Phys Chem Chem Phys. 2018 Jul 25;20(29):19326-19331. doi: 10.1039/c8cp03515f.
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First principles calculations on nitrogen reactivity on tungsten surfaces.钨表面氮反应性的第一性原理计算。
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Eley-Rideal recombination of hydrogen atoms on a tungsten surface.氢原子在钨表面上的 Eley-Rideal 复合。
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Beyond the Lennard-Jones model: a simple and accurate potential function probed by high resolution scattering data useful for molecular dynamics simulations.超越伦纳德 - 琼斯模型：一种由高分辨率散射数据探测的简单且精确的势能函数，对分子动力学模拟有用。
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Adsorption--from theory to practice.吸附——从理论到实践。
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Role of surface temperature in the precursor-mediated dissociative chemisorption of N2 on W(100).表面温度在N₂在W(100)上前驱体介导的解离化学吸附中的作用。
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