Document Type
Article
Original Publication Date
2012
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
136
Issue
13
DOI of Original Publication
10.1063/1.3700086
Date of Submission
October 2015
Abstract
The electronic structure and stability of the XMg8 clusters (X = Be, B, C, N, O, and F) are studied using first principles theoretical calculations to understand the variation in bonding in heteroatomic clusters which mix simple divalent metals with main group dopants. We examine these progressions with two competing models, the first is a distorted nearly free electron gas model and the second is a molecular orbital picture examining the orbital overlap between the dopant and the cluster. OMg8 is found to be the most energetically stable cluster due to strong bonding of O with the Mg8 cluster. BeMg8 has the largest HOMO-LUMO gap due to strong hybridization between the Mg8 and the Be dopant states that form a delocalized pool of 18 valence electrons with a closed electronic shell due to crystal field effects. Be, B, and C are best described by the nearly free electron gas model, while N, O, and F are best described through molecular orbital concepts.
Rights
Medel, V. M., Reber, A. C., & Reveles, J. U., et al. Metallic and molecular orbital concepts in XMg8 clusters, X = Be-F. The Journal of Chemical Physics, 136, 134311 (2012). Copyright © 2012 American Institute of Physics.
Is Part Of
VCU Physics Publications
Comments
Originally published at https://dx.doi.org/10.1063/1.3700086