Metallic and molecular orbital concepts in XMg8 clusters, X = Be-F

Authors

Victor M. Medel, Virginia Commonwealth University
Arthur C. Reber, Virginia Commonwealth UniversityFollow
J. Ulises Reveles, Virginia Commonwealth UniversityFollow
Shiv N. Khanna, Virginia Commonwealth UniversityFollow

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

Comments

Originally published at https://dx.doi.org/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