This diploma thesis is focused on calculation of both structure and electronic properties of the graphene after the adsorption of atomic and molecular oxygen and urea using the Density Functional Theory (DFT). The influence of van der Waals interactions on the structure and adsorption energy is studied, as well as influence of the thermal corrections, the charge density spatial distribution and the electronic doping of graphene after the adsorption of the adsorbant on the graphene.
| Identifer | oai:union.ndltd.org:nusl.cz/oai:invenio.nusl.cz:451222 |
| Date | January 2021 |
| Creators | Špaček, Ondřej |
| Contributors | Friák, Martin, Bartošík, Miroslav |
| Publisher | Vysoké učení technické v Brně. Fakulta strojního inženýrství |
| Source Sets | Czech ETDs |
| Language | Czech |
| Detected Language | English |
| Type | info:eu-repo/semantics/masterThesis |
| Rights | info:eu-repo/semantics/restrictedAccess |
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