Document Type
Article
Original Publication Date
2006
Journal/Book/Conference Title
Physical Review B
Volume
74
Issue
3
DOI of Original Publication
10.1103/PhysRevB.74.035435
Date of Submission
May 2015
Abstract
First principles electronic structure calculations have been carried out to examine the stability of cationic, neutral, and anionic MSi15, MSi16, and MSi17 (M=Sc, Ti, and V) clusters. ScSi16−, TiSi16, and VSi16+ are found to be particularly stable in agreement with recent experiments. It is shown that the enhanced stability can be reconciled within a model where each Si atom coordinated to the metal contributes one electron to the valence pool. Clusters where the total number of valence electrons obtained by summing one electron from each Si site coordinated to metal atom and the valence electrons of the metal attain 20 are found to be particularly stable. Combined with the earlier reported stability at 18 electrons, it is proposed that such valence pools might be looked upon as a nearly free electron gas inside a silicon cage.
Rights
Reveles, J.U., Khanna, S.N. Electronic counting rules for the stability of metal-silicon clusters. Physical Review B, 74, 035435 (2006). Copyright © 2006 American Physical Society.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.74.035435