Document Type
Article
Original Publication Date
2013
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
139
Issue
16
DOI of Original Publication
10.1063/1.4827091
Date of Submission
October 2015
Abstract
The nature of the bonding in Ag n S m 0/− clusters, n = 1–7; m = 1–4, has been analyzed to understand its effect on the electronic shell structure of silver clusters. First-principle investigations reveal that the sulfur atoms prefer 2 or 3-coordinate sites around a silver core, and that the addition of sulfur makes the planar structures compact. Molecular orbital analysisfinds that the 3p orbitals of sulfur form a bonding orbital and two weakly bonding lone pairs withsilver. We examine the electronic shell structures of Ag 6Sm, which are two electrons deficient of a spherical closed electronic shell prior to the addition of sulfur, and Ag 7Sm − clusters that contain closed electronic shells prior to the addition of sulfur. The Ag 6S4 cluster has a distorted octahedral silver core and an open shell with a multiplicity of 3, while the Ag 7Sn − clusters have compact geometries with enhanced stability, confirming that the clusters maintain their electronic shell structure after bonding with sulfur.
Rights
Pedicini, A. F., Reber, A. C., & Khanna, S. N. The effect of sulfur covalent bonding on the electronic shells of silver clusters. The Journal of Chemical Physics, 139, 164317 (2013). Copyright © 2013 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.4827091