Density Functional Theory Study of Rh sub(n)S super(0, plus or minus ) and Rh sub()n1u0, plus or minus (n = 1-9)

A basin-hopping search strategy has been used to determine likely candidates for low-energy Rh sub(n)S super(0, plus or minus ) (n = 1-9) cluster structures. Cluster structures were optimized at the density functional level of theory using the PBE and PBE0 functionals. Ionization energies, electron...

Full description

Saved in:

Bibliographic Details
Published in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 118; no. 24; pp. 4278 - 4287-4278-4287
Main Authors:	Lecours, Michael J, Chow, WCTheodore, Hopkins, WScott
Format:	Journal Article
Language:	English
Published:	09-06-2014
Subjects:	Atomic properties Clusters Density Energy gap Orbitals Rhodium Searching Sulfur
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Description
Summary:	A basin-hopping search strategy has been used to determine likely candidates for low-energy Rh sub(n)S super(0, plus or minus ) (n = 1-9) cluster structures. Cluster structures were optimized at the density functional level of theory using the PBE and PBE0 functionals. Ionization energies, electron detachment energies, HOMO-LUMO gap energies, UV-visible spectra, low-lying fragmentation channels and energies, cluster structures, spin multiplicities, and vibrational spectra are predicted for Rh sub(n)S super(0, plus or minus ) and Rh sub()n1u0, plus or minus (n = 1-9). Donation from valence sulfur atomic p orbitals to valence rhodium atomic d orbitals and back-donation to valence sulfur atomic d orbitals leads to electron density delocalization and metal-like behavior for rhodium sulfide clusters.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 content type line 23 ObjectType-Feature-2
ISSN:	1089-5639 1520-5215
DOI:	10.1021/jp412457m