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Title of Journal: J Clust Sci

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Abbravation: Journal of Cluster Science

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Springer US

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DOI

10.1016/0025-5408(83)90051-x

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ISSN

1572-8862

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Structural Electronic and Magnetic Properties of

Authors: Guixian Ge Qun Jing Haibin Cao Hongxia Yan
Publish Date: 2011/11/10
Volume: 23, Issue: 2, Pages: 189-202
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Abstract

The geometries stabilities electronic and magnetic properties of MB n M = Y Zr Nb Mo Tc Ru n ≤ 8 clusters have been systematically investigated by density functional theory It is shown that the lowest energy structures of MB n n ≤ 3 clusters can be obtained by substituting one B atom in the lowest energy structures of B n+1 clusters in most cases After n ≥ 8 the 3D configurations prevail and become the lowestenergy structures The secondorder energy difference and the dissociation energy show YB7 ZrB7 NbB6 MoB6 TcB6 RuB6 clusters possess relatively higher stabilities The dopedM atoms improve the chemical activity of the host clusters in most cases but different M atom has different effect on B atom’s electronic structure The binding strengths are strong between M and B n which plays an important role in the M–B growth mechanisms It is interesting that the relative orientation between the magnetic moments of the M M = Zr Nb Mo Tc Ru atoms and those of its neighboring B atoms exhibits ferromagnetic or antiferromagnetic alignment in contrast to the ferromagnetic alignment of YB n

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