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The high temperature vibrational entropy of (001) surfaces of ionic crystals—Effects of relaxation and rumpling

✍ Scribed by J.A.D. Matthew; P.G. Cowell

Book ID
104190669
Publisher
Elsevier Science
Year
1981
Weight
247 KB
Volume
107
Category
Article
ISSN
0167-2584

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Effect of surface relaxation and rumpling on the vibrational spectrum of NO adsorbed on a Cu2O surface
✍ M. Fernández-García; J.C. Conesa; F. Illas 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 646 KB

We report theoretical results for the bonding of NO to a singly coordinated Cut cation of the Cu,O(l 11) surface. The effect of the surface relaxation and of the rumpling of coordinatively unsaturated cations on the energy and bonding nature of the interaction and on the vibrational spectrum has bee