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- Title
Structural, Electronic, and Magnetic Properties of Bimetallic NiNb( m + n ≤ 8) Clusters: First Principle Study.
- Authors
Xin, Zihua; Deng, Mihai; Yan, Xiao; Liu, Junxian; Yu, M.
- Abstract
Structural, electronic, and magnetic properties of bimetallic NiNb( m + n≤8) clusters have been investigated using the particle swarm optimization coupled with density functional theory. Ninety-seven stable structures of Ni Nb clusters were found. Among these Ni Nb clusters, most of the ground state of bimetallic clusters prefers compact structures when m + n>3. The HOMO-LUMO gaps of these bimetallic Ni Nb clusters were found in the range of 0.1-0.5 eV. The exchange splitting exists in most of these binary clusters and results in non-zero magnetization in these clusters. Most of the clusters show their magnetic moment strongly depending on the size, the symmetry, the configuration, and the composition. An interesting finding is that the magnetic moment per atom in NiNb and NiNb clusters shows a larger value (i.e., 1.5 and 1.0 μ ) than that of the corresponding size of pure Ni clusters.
- Subjects
MAGNETIC properties; GEOMETRIC function theory; MAGNETIZATION; BINDING energy; SYMMETRY
- Publication
Journal of Superconductivity & Novel Magnetism, 2017, Vol 30, Issue 1, p251
- ISSN
1557-1939
- Publication type
Article
- DOI
10.1007/s10948-016-3710-0