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|Type:||Artigo de periódico|
|Title:||Structure and Magnetism of Hybrid Fe and Co Nanoclusters up to N <= 7 Atoms|
da Silva, EZ
|Abstract:||The structural and magnetic properties of small gas-phase Fe (m) Co (n) clusters with m + n ranging between 2 and 7 atoms are investigated using spin-polarized density functional theory. For a given cluster size possible compositions are subject to optimization using a variety of initial structures. The geometry, bond lengths, binding energies and magnetization are reported for the lowest energy structures. The results show that a magnetization peak occurs for Fe-4, while for hybrid clusters, switching a cobalt atom with an iron atom increases the cluster's total magnetization by 1 mu (B) . Our structural predictions are generally in agreement with other theoretical results; the origin of the discrepancies arising in some cases is discussed.|
|Citation:||Journal Of Cluster Science. Springer/plenum Publishers, v. 23, n. 4, n. 953, n. 966, 2012.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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