摘要The magnetic moments of Mn3 clusters on Cu(111), Pd(111) and Ne(111) non−magnetic substrates are investigated using first-principles methods based on density-functional theory. The calculated results reveal that the Mn magnetic moments are closely associated with the geometric structures of the clusters and the interparticle separation. Moreover, it is found that the magnetic moments of Mn3 clusters on three different Cu(111), Pd(111) and Ne(111) substrates are quite different. Meanwhile, the orbit annihilating induced from the crystalline field of the substrates and the electron transfer from the substrate atoms to Mn3 adatoms are used to explain the different changes of the average magnetic moments of Mn3.
Abstract：The magnetic moments of Mn3 clusters on Cu(111), Pd(111) and Ne(111) non−magnetic substrates are investigated using first-principles methods based on density-functional theory. The calculated results reveal that the Mn magnetic moments are closely associated with the geometric structures of the clusters and the interparticle separation. Moreover, it is found that the magnetic moments of Mn3 clusters on three different Cu(111), Pd(111) and Ne(111) substrates are quite different. Meanwhile, the orbit annihilating induced from the crystalline field of the substrates and the electron transfer from the substrate atoms to Mn3 adatoms are used to explain the different changes of the average magnetic moments of Mn3.
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2011, Vol. 28 
