Effect of Chlorine Atoms for Development of Aluminum Corrosion
2016 ◽
Vol 879
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pp. 2170-2174
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Keyword(s):
Computational density functional theory (DFT) model of the adsorption of chlorine atoms onto the perfect Al (111) surface has been performed. The structural and electronic properties of chlorine atoms adsorbed on the surface are investigated within a supercell approach for chlorine coverages of 0.25, 0.33, 0.5 and 1 ML respectively. It is found that the adsorbates prefer on-top sites over bridge, hcp and fcc sites in low coverage while fcc sites in high coverage, and the binding energy decrease with increase of coverage due to the interactions of chlorine atoms. The discussion of geometrical and electronic analysis by plotting differential charge density distribution and projected density of states (PDOS) are presented.
2021 ◽
Vol 1951
(1)
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pp. 012010
2021 ◽
Vol 128
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pp. 114619
1998 ◽
Vol 109
(16)
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pp. 6626-6630
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2019 ◽
Vol 18
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pp. e00354
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2018 ◽
Vol 338
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pp. 012041
2018 ◽
Vol 786
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pp. 384-392
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