Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study
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- 作者：Caroline R. Kwawu<sup>asup><sup> ; sup><sup>kwawucaroline@gmail.comsup> ; Richard Tia<sup>asup><sup> ; sup><sup>richtiagh@yahoo.comsup> ; Evans Adei<sup>asup> ; Nelson Y. Dzade<sup>bsup><sup> ; sup><sup>N.Y.Dzade@uu.nlsup> ; C. Richard A. Catlow<sup>csup><sup> ; sup><sup>dsup> ; Nora H. de Leeuw<sup>bsup><sup> ; sup><sup>csup><sup> ; sup><sup>dsup><sup> ; sup><sup>DeLeeuwN@cardiff.ac.uksup>
- 关键词：Deposition ; Surface relaxation ; Surface reconstruction ; Surface energies ; Work function ; Charge density difference ; Projected density of states ; Density functional theory
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：1 April 2017
- 年：2017
- 卷：400
- 期：Complete
- 页码：293-303
- 全文大小：2083 K
- 卷排序：400
文摘
Thermodynamically, mono-layer deposition is exothermic on Fe (111) and (100) but endothermic on the Fe (110) facet. The preferred adsorption site is the hollow site on all surface coverages except the 1 ML covered (110) surface, where the top site is most preferred. Deposition leads to surface relaxation and no reconstruction, most profound on the stepped (111) surface, with the highest Ni-Fe interactions. Work function of the bare (100), (110) and (111) surfaces were found to be 3.80 eV, 4.76 eV and 3.84 eV respectively. Nickel monolayer deposition increases the work function on the (100) and (111) surfaces implying reduced corrosion tendencies.