𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Ab-initio molecular dynamical study of a single transition metal atom on fullerene C60: the case of Ta

✍ Scribed by L. M. Ramaniah; M. Boero


Book ID
111629138
Publisher
Springer
Year
2009
Tongue
English
Weight
558 KB
Volume
51
Category
Article
ISSN
1434-6060

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio MO calculation on the energy b
✍ Jan HruΕ‘Γ‘k; Diethard K. BΓΆhme; Thomas Weiske; Helmut Schwarz πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 331 KB

Ab initio MO calculations are reported for the C,, -symmetric penetration of C6H6 and C6 H6+' by a helium atom. At the highest level of theory (MP2/6-31G"//MP2/3-21G') barriers of 10.7 and 9.4 eV are obtained. The calculated binding energy of a helium atom to benzene is negligible. These computation