小银团簇的意外磁性
Unexpected Magnetism of Small Silver Clusters
摘要：
采用密度泛函理论中原子高斯型轨道的线性组合方法研究了小团簇Ag $_n$（2 $\le$ n $\le$ 22）的基态电子、结构和磁性.结果表明，银原子在体环境中是抗磁性的，当它们聚集成团时，它们也可以是磁性的。Ag $_{13}$团簇具有二十面体对称性，在所研究的银团簇中具有最高的每个原子的磁矩。团簇的对称性和特定的小团簇的配位数减少揭示了作为一个基本因素的发病的磁性。
英文摘要：
The ground-state electronic, structural, and magnetic properties of small silver clusters, Ag$_n$ (2$\le$n$\le$22), have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory. The results show that the silver atoms, which are diamagnetic in bulk environment, can be magnetic when they are grouped together in clusters. The Ag$_{13}$ cluster with icosahedral symmetry has the highest magnetic moment per atom among the studied silver clusters. The cluster symmetry and the reduced coordination number specific of small clusters reveal as a fundamental factor for the onset of the magnetism.
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