首页|DFT investigation of Au9M(2+)nanoclusters (M = Sc-Ni): The magnetic superatomic behavior of Au9Cr(2+)
DFT investigation of Au9M(2+)nanoclusters (M = Sc-Ni): The magnetic superatomic behavior of Au9Cr(2+)
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NSTL
Elsevier
Au-10(2+) has been found very stable showing a superatomic behavior with a highly symmetrical geometry and can be considered as the smallest copy of the golden pyramid Au20. In this work, we further explore superatomic clusters as analogues of more complex molecules by doping Au-10(2+)& nbsp;cluster with 3d transition metal atom. It is found that, in similarity to their sister Au19M, the structural evolution of Au9M2+ is ruled by the bond strength of AuM dimers and can be generalized into two motifs: the endohedrally doped cage-like structure for lighter dopants (M = Sc and Ti) and the slightly distorted tetrahedral structure for heavier ones. The average binding energies and dissociation energies are calculated to identify the relatively stable patterns. The molecular orbital (MO) diagram as well as the spin distribution are computed to understand the electronic structure and magnetic behavior of studied clusters. The spin magnetic moments of Au9M2+ clusters systematically vary from 0 to 5 mu B, depending on the localization of unpaired 3d electrons. With a large spin magnetic moment of 5 mu B, the exceptionally stable Au9M2+ is identified as a potential magnetic superatom and would be beneficial for further theoretical and experimental studies.
SuperatomsGold clustersDensity functional theoryTransition metal clustersBUILDING-BLOCKSCLUSTERSVANADIUMCOBALT
NSTL
Elsevier
