Density functional study of AunRh (n=1–8) clusters
✍ Scribed by Ji-Xian Yang; Cheng-Fu Wei; Jian-Jun Guo
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 421 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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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
Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra