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Chemisorption of molecular oxygen on Cu(1 0 0): a Hartree–Fock and density functional study

✍ Scribed by J. Torras; C. Lacaze-Dufaure; N. Russo; J.M. Ricart

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
424 KB
Volume
167
Category
Article
ISSN
1381-1169

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✍ 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