Evidence of superatom electronic shells in ligand-stabilized aluminum clusters

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

2009

solids

physics

building-blocks

compound

clusters

crystals

ng w

v65

v21

1993

atomic clusters

gold

heer wa

thiolate-protected au-25

p611

p7

Publikations- och innehållstyp

art (ämneskategori)

ref (ämneskategori)