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Density Functional Theory Study of Small Vanadium Oxide Clusters †

✍ Scribed by Jakubikova, Elena; Rappé, Anthony K.; Bernstein, Elliot R.


Book ID
124083315
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
323 KB
Volume
111
Category
Article
ISSN
1089-5639

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Density functional study of small molybd
✍ Reinaldo Pis Diez 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet