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Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

P. A. Clayborne ; O. Lopez-Acevedo ; R. L. Whetten ; Henrik Grönbeck (Institutionen för teknisk fysik, Kemisk fysik ; Kompetenscentrum katalys (KCK)) ; H. Hakkinen
Journal of Chemical Physics (0021-9606). Vol. 135 (2011), 9,
[Artikel, refereegranskad vetenskaplig]

Ligand-stabilized aluminum clusters are investigated by density functional theory calculations. Analysis of Kohn-Sham molecular orbitals and projected density of states uncovers an electronic shell structure that adheres to the superatom complex model for ligand-stabilized aluminum clusters. In this current study, we explain how the superatom complex electron-counting rule is influenced by the electron-withdrawing ligand and a dopant atom in the metallic core. The results may guide the prediction of new stable ligand-stabilized (superatom) complexes, regardless of core and electronwithdrawing ligand composition.

Nyckelord: thiolate-protected au-25, building-blocks, atomic clusters, gold, clusters, compound, crystals, physics, solids, heer wa, 1993, v65, p611, ng w, 2009, v21, p7

This work was supported by the Academy of Finland through projects 128341, 139614, and the Finland Distinguished Professor Program. The computational resources were provided by the CSC - the Finnish IT Center for Science in Espoo.

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Denna post skapades 2011-10-06. Senast ändrad 2015-07-08.
CPL Pubid: 146922


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Institutioner (Chalmers)

Institutionen för teknisk fysik, Kemisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)


Nanovetenskap och nanoteknik

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