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undergraduate thesis
Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće
Split: University of Split, University of Split, Faculty of science, 2022. urn:nbn:hr:166:804786
Bačeković, Marija
University of Split
Faculty of Science
Department of Physics

Institutional repository: Repository of Faculty of Science

Cite this document

Bačeković, M. (2022). Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće (Undergraduate thesis). Split: University of Split, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:166:804786

Bačeković, Marija. "Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće." Undergraduate thesis, University of Split, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:166:804786

Bačeković, Marija. "Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće." Undergraduate thesis, University of Split, Faculty of Science, 2022. https://urn.nsk.hr/urn:nbn:hr:166:804786

Bačeković, M. (2022). 'Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće', Undergraduate thesis, University of Split, Faculty of Science, accessed 19 October 2024, https://urn.nsk.hr/urn:nbn:hr:166:804786

Bačeković M. Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće [Undergraduate thesis]. Split: University of Split, Faculty of Science; 2022 [cited 2024 October 19] Available at: https://urn.nsk.hr/urn:nbn:hr:166:804786

M. Bačeković, "Karakterizacija molekule Au5MPA5 teorijom funkcionala gustoće", Undergraduate thesis, University of Split, Faculty of Science, Split, 2022. Available at: https://urn.nsk.hr/urn:nbn:hr:166:804786

Metadata
TitleKarakterizacija molekule Au5MPA5 teorijom funkcionala gustoće
Title (english)Characterization of the molecule Au5MPA5 with density functional theory
AuthorMarija Bačeković
MentorŽeljka Sanader Maršić (mentor)
Committee memberŽeljka Sanader Maršić (predsjednik povjerenstva)
Committee memberMarin Vojković (član povjerenstva)
Committee memberŽarko Kovač (član povjerenstva)
GranterUniversity of Split
Faculty of Science
(Department of Physics)
Split
Defense date and country2022-09-14, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Physics
Abstract
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.
Abstract (english)
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.
Keywords
Keywords (english)
Languagecroatian
URN:NBNurn:nbn:hr:166:804786
Study programmeTitle: Physics
Study programme type: university
Study level: undergraduate
Academic / professional title: sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) fizike (sveučilišni/a prvostupnik/prvostupnica (baccalaureus/baccalaurea) fizike)
Type of resourceText
File originBorn digital
Access conditionsAccess restricted to students and staff of home institution
Terms of useLicence In copyright icon
Created on2022-11-03 13:51:45