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Structures and magnetic properties of Ni ( n = 36-40) clusters from first-principles calculations.
- Source :
-
Journal of Structural Chemistry . Sep2016, Vol. 57 Issue 5, p868-874. 7p. - Publication Year :
- 2016
-
Abstract
- A genetic algorithm (GA) coupled with a tight-binding (TB) interatomic potential is used to search for the low-energy structures of medium-sized Ni ( n = 36-40) clusters. Structural candidates obtained from our GA search are further optimized with first-principles calculations. The medium-sized nickel clusters ranging from 36 to 40 atoms are found to favor the double-icosahedron-based structures with a Ni core (a pentagonal bipyramidal structure) except Ni cluster. The lowest-energy structure of Ni can be considered to be a magic cluster, which is a typical face-centered cubic structure with large stability and magnetic moment. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00224766
- Volume :
- 57
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- Journal of Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 120229789
- Full Text :
- https://doi.org/10.1134/S0022476616050048