Document Type
Article
Original Publication Date
2005
Journal/Book/Conference Title
Physical Review B
Volume
72
Issue
16
DOI of Original Publication
10.1103/PhysRevB.72.165413
Date of Submission
May 2015
Abstract
A systematic study of the ground state geometries, electronic structure, and stability of the metal (M) encapsulated MSi12 (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni) clusters has been carried out within a gradient-corrected density functional formalism. It is shown that the ground state of most MSi12 clusters has the lowest spin multiplicity as opposed to the high spin multiplicity in free transition metal atoms. Consequently, a proper inclusion of the spin conservation rules is needed to understand the variation of the binding energy of M to Si12 clusters. Using such rules, CrSi12 and FeSi12 are found to exhibit the highest binding energy across the neutral while VSi−12 has the highest binding energy across the anionicMSi−12 series. It is shown that the variations in binding energy, electron affinity, and ionization potential can be rationalized within an 18-electron sum rule commonly used to understand the stability of chemical complexes and shell filling in a confined free-electron gas.
Rights
Reveles, J.U., Khanna, S.N. Nearly-free-electron gas in a silicon cage.Physical Review B, 72, 165413 (2005). Copyright © 2005 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.72.165413