Interaction between Thallium and the Au(111) Surface. Quantum-Chemical Analysis
- 作者: Rogozhnikov N.A.1,2
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隶属关系:
- Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch
- Novosibirsk State Technical University
- 期: 卷 54, 编号 11 (2018)
- 页面: 912-921
- 栏目: Article
- URL: https://journals.rcsi.science/1023-1935/article/view/189689
- DOI: https://doi.org/10.1134/S1023193518130360
- ID: 189689
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详细
The interaction between thallium atoms and the Au(111) surface is studied using the cluster metal surface model and the density functional method. An adsorbed thallium atom forms a strong chemical bond with surface gold atoms. The adsorption energy barely depends on the location of the thallium atom. The electron density is appreciably displaced from thallium to gold in the process of adsorption. Thallium exists on the surface in the cationic form. The analysis of the density of state (DOS) spectra demonstrates that the atomic orbitals of thallium participate in the formation of lower molecular orbitals in the thallium–gold system when the surface is slightly filled with thallium. When the surface is filled to a substantial degree, the contribution of thallium to the molecular orbitals with the least negative energy appreciably grows. The possible change in the electronic work function upon the surface modification of gold with the adsorbed thallium is estimated.
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作者简介
N. Rogozhnikov
Institute of Solid State Chemistry and Mechanochemistry, Siberian Branch; Novosibirsk State Technical University
编辑信件的主要联系方式.
Email: rogna@mail.ru
俄罗斯联邦, Novosibirsk, 630128; Novosibirsk, 630073
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