Structural, electronic, and magnetic properties of AgnCo (n=1–9) clusters: A first-principles study
作者： P.L. Rodríguez-Kessler , A.R. Rodríguez-Domínguez
DOI: 10.1016/J.COMPTC.2015.05.009
关键词:
摘要: Abstract Structural, electronic and magnetic properties of neutral Ag n Co ( = 1 - 9 ) clusters are studied using first principles calculations based on density functional theory. For the ground state structures clusters, impurity occupies highest coordinated position. The lowest energy for ⩽ 4 planar, while from 5 onwards, showed an icosahedral growth except , which adopts endohedral cage structure. stability binding that energetically favored high spin configuration, however, 7 trends to adopt low or non-magnetic configurations observed. Interestingly, in silver host quenches moment encapsulated atom. orderings between discussed.
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