Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 4, Pages 1835-1842Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp905561n
Keywords
-
Ask authors/readers for more resources
Structure and electronic properties of neutral and cationic pure and Ni-doped Ge clusters containing 1-20 Ge atoms are calculated within the framework of linear combination of atomic orbitals density functional theory. It is found that in clusters containing more than 8 Ge atoms the Ni atom is absorbed endohedrally in the Ge cage. Relative stability of Ni-doped clusters at different sizes is Studied by calculating their binding energy, embedding energy of a Ni atom in a Cc cluster, highest-occupied molecular orbital to lowest-unoccupied molecular orbital gap, and the second-order energy difference. Clusters having 20 valence electrons turn out to be relatively more stable in both the neutral and the cationic series. There is, infact, a sharp drop in IP as the valence electron Count increases from 20 to 21, in agreement with predictions of shell models. Relevance of these results to the designing of Ge-based superatoms is discussed.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available