Naslov
Exploring Energy Surface of Gold Nanoclusters by Stochastic Search Method

Autori
Ljulj, Antonio ; Božičević, Lucija ; Vinković Vrček, Ivana ; Šakić, Davor ; Vrček, Valerije

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Computational Chemistry Day 2022 / Babić, Darko - Zagreb : Prirodoslovno-matematički fakultet Sveučilišta u Zagrebu, 2022, 29-29

ISBN
978-953-6076-94-9

Skup
Computational Chemistry Day 2023

Mjesto i datum
Zagreb, Hrvatska, 24.09.2022

Vrsta sudjelovanja
Poster

Vrsta recenzije
Domaća recenzija

Ključne riječi
gold nanoparticles, cluster, stochastic search, PES

Sažetak
Over the years, stochastic search procedure for producing starting structures on the potential energy surface has evolved from 50 lines of Fortran code with simple and rugged idea, to a variety of different flavors and variants. We have developed some of them and implemented in a web-page variant [1]. The efficiency of our “kick” procedure was tested on the energy landscape of small gold clusters Aun (n = 2, 4, 6, 8, 10). Most of the minima, reported earlier in benchmark studies, were easily reproduced. In all cases (n ≥ 4) new configurations were discovered. A number of new minima located were calculated more stable than the previously reported structures. Some of clusters, reported in earlier studies, were not found by our “kick” procedure. This was due to nature of those stationary points. Instead of minima, they were saddle points with symmetry enforced optimization procedures.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA