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DENSITY FUNCTIONAL CALCULATIONS ON SPECTRUM AND ELECTRONIC PROPERTIES OF W N CO(N = 1 ~ 6) CLUSTERS

✍ Scribed by ZHANG, XIURONG; WANG, YANGYANG; ZHANG, FUXING; YUAN, AIHUA


Book ID
120927154
Publisher
World Scientific Publishing Company
Year
2013
Tongue
English
Weight
281 KB
Volume
27
Category
Article
ISSN
0217-9792

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Density functional calculations on CO at
✍ R. C. Binning Jr.; Meng-Sheng Liao; Carlos R. Cabrera; Yasuyuki Ishikawa; Hakim πŸ“‚ Article πŸ“… 2000 πŸ› John Wiley and Sons 🌐 English βš– 457 KB

B3LYP and SCF-XΞ± calculations have been performed on Pt n Ru (10-n) CO (n = 6-10) clusters. The work aims to simulate the adsorption of CO on the (111) surface of platinum metal and to examine the electronic effects that arise when some Pt atoms are replaced with Ru. Adsorption energies and Pt-C and