Document Type
Article
Original Publication Date
2010
Journal/Book/Conference Title
Applied Physics Letters
Volume
97
Issue
22
DOI of Original Publication
10.1063/1.3521282
Date of Submission
April 2015
Abstract
Current methods for identifying the ground state geometry of a cluster require synergy between theory and experiment. However, this becomes a difficult problem when the accuracy of the theoretical methods is not sufficient to distinguish between nearly degenerate isomers. Using density functional theory based calculations, we show that the near degeneracy between the planar and the cage structures can be lifted by tagging these with halogens and superhalogens moieties such as Cl and BO2. The energy of the planar Au16− isomer is lowered from 0.15 eV before tagging to 0.51–0.55 eV after tagging, thus providing a way to probe its coexistence.
Rights
Wang, Q., Sun, Q., Jena, P. Probing the existence of energetically degenerate cluster isomers by chemical tagging. Applied Physics Letters, 97, 223104 (2010). Copyright © 2010 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.3521282