Interakcija grafena i cinka

undergraduate thesis

• Title (english): Interaction of graphene with zinc
• Author: Mislav Horvat
• Mentor: Iva Movre Šapić (mentor)
• Mentor: Vjeran Gomzi (komentor)
• Committee member: Iva Movre Šapić (predsjednik povjerenstva)
• Committee member: Marijana Kraljić Roković (član povjerenstva)
• Committee member: Vjeran Gomzi (član povjerenstva)
• Granter: University of Zagreb; Faculty of Chemical Engineering and Technology; Zagreb
• Defense date and country: 2022-09-22, Croatia
• Scientific / art field, discipline and subdiscipline: NATURAL SCIENCES; Physics

Abstract

U ovom radu cilj je bio upoznati se sa grafenom i cinkom, njihovim fizikalno – kemijskim svojstvima i najvaţnijim obiljeţjima. Dan je pregled njihove strukture i pojašnjeno je zašto su toliko korišteni u današnje vrijeme. Sa najzanimljivijeg, elektronskog gledišta su potencijalni materijali za senzore, baterije i sve oblike skladištenja i prijenosa energije u budućnosti. Također je kvantificirana njihova interakcija. Napravljen je kvantno – kemijski izračun iste temeljen na teoriji funkcionala gustoće (density functional theory – DFT ). Pri tome je korišten program Quantum Espresso, i njegovo grafičko korisničko sučelje (graphical user interface – GUI) BURAI. Uzet je najjedostavniji slučaj njihove interakcije odnosno jedan sloj grafena od 32 atoma ugljika i jedan atom cinka. Cink je smješten iznad monosloja na dva različita načina: direktno iznad atoma ugljika ili direktno iznad središte heksagona kojeg zatvaraju 6 atoma ugljika, te su dobivene različite energije interakcije.

Abstract (english)

In this paper, the goal was to become familiar with graphene and zinc, their physical and chemical properties and the most important features. An overview of their structure is given and it is explained why they are used so much nowadays. From the most interesting, electronic point of view, they are potential materials for sensors, batteries and all forms of energy storage and transmission in the future. Their interaction was also quantified. A quantum-chemical calculation of the same was made based on density functional theory (DFT). The Quantum Espresso program and its graphical user interface (GUI) BURAI were used in this. The simplest case of their interaction was taken, i.e. one graphene layer of 32 carbon atoms and one zinc atom. Zinc is placed above the monolayer in two different ways: directly above the carbon atom or directly above the center of the hexagon closed by 6 carbon atoms, and different interaction energies were obtained.

• Keywords: grafen; cink; teorija funkcionala gustoće (DFT); kvantno – kemijski izračun
• Keywords (english): graphene; zinc; density functional theory (DFT); quantum – chemical calculation
• Language: croatian
• URN:NBN: urn:nbn:hr:149:977071
• Study programme: Title: Environmental Engineering - Undergraduate study; Study programme type: university; Study level: undergraduate; Academic / professional title: sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva (sveučilišni/a prvostupnik/ prvostupnica (baccalaureus/baccalaurea) inženjer/inženjerka ekoinženjerstva)
• Type of resource: Text
• File origin: Born digital
• Access conditions: Open access
• Created on: 2023-02-27 13:36:59