Au26: a case of fluxionality/co-existence
Author:
Affiliation:
1. Functional Materials Division
2. CSIR-Central Electrochemical Research Institute
3. Karaikudi-630 006
4. India
Abstract
BOMD simulations are performed on experimentally identified conformations of the fluxional Au26 cluster at finite temperature. Comprehensive analysis of structural, electronic and thermal properties indicates that the highest energy tubular cage conformation (till 500 K) outperforms the ground state conformation (till 400 K) in terms of thermal stability.
Funder
Council of Scientific and Industrial Research
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP07997D
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