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Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study

✍ Scribed by Štěpán Pick


Book ID
108280710
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
176 KB
Volume
602
Category
Article
ISSN
0039-6028

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Density functional study of oxygen adsor
✍ Xuemin Wang; Changle Sheng; Yuyin Wang; Liping Peng; Weidong Wu; Yongjian Tang 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 447 KB

The adsorption of oxygen atoms on Mg 3 Nd (0 0 1) surface was studied based on density function theory (DFT), in which the exchange-correlation potential was chosen as the generalized gradient approximation (GGA) in the Perdew and Wang (PW91). The most preferred adsorption position was at the tophol