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Ab initio simulation of physisorption: N2 on pregraphitic clusters

โœ Scribed by Gerald H. Lushington; Cary F. Chabalowski


Book ID
114141481
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
233 KB
Volume
544
Category
Article
ISSN
0166-1280

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Ab initio study of electronic structures
โœ Wei-Xing Xu; K. D. Schierbaum; W. Goepel ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 194 KB ๐Ÿ‘ 2 views

Electronic structures of a series of Pt clusters n s 2แސ12 have been n ลฝ . calculated by ab initio method SCFrMP2 . The result shows that compared to that at the saturated coordination site, Pt at the unsaturated coordination site has lower Pt 6 s electron occupancies, and the relationship between th