Eksperimentalno sintetizirana struktura \(Au_{5}MPA_{5}\) se proučavala pomoću teorije funkcionala gustoće kako bi se otkrio njen najstabilniji izomer. Istraživanje je provedeno pretpostavljajući moguće strukture unutar programa Jmol tako da se početnih pet atoma zlata spajalo s pet liganada MPA (3-Merkaptopropionska kiselina) te su se formulirali različiti potencijalni izomeri. Potom su se tako dobivene stukture optimizirale uz pomoć teorije funkcionala gustoće te se tražila najstabilnija struktura. Za molekulu najstabilnije strukture se provela daljnja analiza, pomoću funkcionala CAM-B3LYP, te se pronašao njen optički spektar te orbitale za najintenzivniji prijelaz. Ovom analizom se uspješno pronašla najstabilnija struktura, saznao njen izgled i svojstva te se očekuje njeno korištenje u daljnim istraživanjima.
The experimentally synthesized structure \(Au_{5}MPA_{5}\) was studied using density functional theory to discover its most stable isomer. The research was conducted assuming possible structures within the Jmol program so that the initial five gold atoms were fused to five MPA ligands (3-Mercaptopropionic acid) and different potential isomers were formulated. Then, the structures obtained in this way were optimized with the help of the density functional theory, and the most stable structure was sought. For the molecule of the most stable structure, further analysis was performed, using the CAM-B3LYP functional, and its optical spectrum and orbitals for the most intense transition were found. This analysis has successfully found the most stable structure, along with its appearance and properties. Its use in further research is expected.