Naslov
Kick: a stochastic search procedure for locating neutral gold nanoclusters

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

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
SINERGY AT THE CHEMISTRY-NANOTECHNOLOGY INTERFACE 2023

Mjesto i datum
Zagreb, Hrvatska, 26.05.2023

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Domaća recenzija

Ključne riječi
stochastic search, PES, kick, gold, nanocluster

Sažetak
In our research, we employed the "kick" stochastic search method to reproduce the Au(n) nanoclusters documented in previous studies. This method stands out for its simplicity and unbiased nature, as it only requires a single click to generate results, eliminating the need for chemical intuition. To assess the performance of the kick method, we compared it with other methods available in the literature, and we achieved favourable results. Using the kick method, we generated geometries for Au(n) clusters with an even number of atoms. These generated structures were subsequently optimized using Gaussian software, employing the M06L and BP86 functionals in conjunction with the LANL2DZ basis set. Through the optimization process, we successfully located all the clusters that had been previously reported in the literature. Moreover, we discovered additional stable structures that had not yet been documented. We conducted our search on Au4, Au6 and Au8 clusters and using the Kick method could locate both minima and higher order stationary points.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Farmacija

POVEZANOST RADA