Stability and structure of metal clusters: Be13 and Be55
β Scribed by Lars G.M. Petterson; Charles W. Bauchliicher Jr.
- Book ID
- 111708461
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 395 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structures and energies of B q , observed experimentally to be 13 an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYPr6α31G\* density functional theory. The most thermodynamically stable B q and B q clusters are confirmed to have planar or 12
The preferred structures and dissociation energies of Be4 and Be13 am determined by ab initio methods, including Meller-Plesset perturbation theory, coupied-eluster theory, and multireference CL Both species serve as calibration points for basis set extension and efectron correlation effects. The re
The electronic energies and geometries of the 'A, ring and the 'C.$ linear isomers of C,, have been computed and compared at the HF, MP2 and DFT levels. Previous DFT calculations predicted the ring to be more stable than the linear form by about 20-30 kcal/mol, which is in apparent conflict with a r