ENERGY CONSIDERATIONS OF ATOM EUROPIUM ADSORPTION ON LATERAL HETEROSTRUCTURES OF GRAPHENE AND HEXAGONAL BORON NITRIDE

Ovo se istraživanje temelji na teoriji funkcionala gustoće, a područje koje smo proučavali jesu 2D materijali. Grafen i heksagonalni borov nitrid, koji čine temelj za istraživanje, jesu 2D materijali koji zajedno čine heterostrukturu na koju smo dodavali atom europija i nakon toga određivali energiju adsorpcije. Istraživanje smo proveli u tri koraka. U prvom smo koraku odredili maksimalnu energiju ravnih valova i broj k-točaka jer su nam ti parametri bili ključni za ostale proračune. U drugom smo koraku odredili ovisnost energije adsorpcije o položaju iznad nanotrakice na kojem se nalazi atom europija. U trećem koraku, odredili smo kako se mijenja energija adsorpcije u ovisnosti o širini trakice i koncentraciji adsorbiranih atoma europija. Za sve proračune koristili smo se računalnim softverom Quantum ESPRESSO. Rad je podijeljen u nekoliko poglavlja u kojima ćemo raspraviti o nanomaterijalima, teoriji funkcionala gustoće, korištenoj računalnoj podršci i dakako o detaljima proračuna na kojima se temelji zaključak rada.This research is based on density functional theory, and the studied area of research are 2D materials. Graphene and hexagonal boron nitride, which form the basis of the research, are 2D materials that together create the heterostructure to which we added a europium atom and then determined the adsorption energy. The research was conducted through three steps. In the first step, we defined the maximum energy of the plane waves and the number of k-points because these parameters were crucial for our further calculations. In the second step, we determined the relationship between the adsorption energy and the position above the nanoribbon at which the europium atom takes place. In the third step, we resolved how the adsorption energy changes depen on the width and the concentration of adsorbed europium atoms. We used Quantum ESPRESSO computer software for all calculations. The paper is divided into several chapters in which we will discuss nanomaterials, density functional theory, computer support used, as well as the calculation details and the conclusion