Growth of two-dimensional Au patches in graphene pores a density-functional study
Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu kokeellisesti luomaan grafeenin reunalle. Metalleista erityisesti kullan on havaittu...
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| Muut tekijät: | , , , , , |
| Aineistotyyppi: | Pro gradu |
| Kieli: | eng fin |
| Julkaistu: |
2016
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| Aiheet: | |
| Linkit: | https://jyx.jyu.fi/handle/123456789/52484 |
| _version_ | 1826225747704938496 |
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| author | Antikainen, Saku |
| author2 | Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics University of Jyväskylä Jyväskylän yliopisto |
| author_facet | Antikainen, Saku Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics University of Jyväskylä Jyväskylän yliopisto Antikainen, Saku Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics University of Jyväskylä Jyväskylän yliopisto |
| author_sort | Antikainen, Saku |
| datasource_str_mv | jyx |
| description | Grafeenin löytämisen myötä kaksiulotteisten (2D) materiaalien tutkimus on edennyt huomattavasti viimeisen vuosikymmenen aikana. Myös 2D-metalleja on tutkittu, ja esimerkiksi atominpaksuinen rautakerros on onnistuttu kokeellisesti luomaan grafeenin reunalle. Metalleista erityisesti kullan on havaittu käyttäytyvän hyvin eri tavalla nanomittakaavassa. Tässä Pro gradu -tutkielmassa on simuloitu kaksiulotteisten kultasaarekkeiden kasvua grafeenin reunalle tiheysfunktionaaliteoriaa (DFT) käyttämällä. Tavoitteena oli selvittää, kuinka kulta-atomit kulkeutuvat grafeenin pintaa pitkin lopulta reunalle, ja asettuvatko kulta-atomit kaksiulotteisesti samaan tasoon grafeenin kanssa. Tulosten perusteella kulta-atomit liikkuvat vaivatta reunalle, sillä energiavallien havaittiin olevan hyvin pieniä sekä grafeenin pinnalla että reunalla. Tutkielma koostuu suomenkielisestä johdanto-osuudesta ja varsinaisesta julkaistavaksi lähetetystä artikkelista. Johdannossa käydään läpi menetelmiä, joita tutkielmassa käytettiin. Inspired by recent studies of various two-dimensional (2D) metals such as Au, Fe and Ag, we study the growth of two-dimensional gold patches in graphene pores by density-functional theory. We find that at room temperature gold atoms move readily on top of both graphene and two-dimensional gold with energy barriers less than 0.5 eV. Our calculations show that gold atoms have energy barriers neither for moving from the top of graphene to its edge nor for moving from the top of 2D gold to its edge. The energy barriers are absent even at the interface of 2D gold and graphene, so that the gold atoms move effortlessly across the interface. We hope our demonstration for the propensity of diffusing gold atoms to grow 2D gold patches in graphene pores will inspire the fabrication of these patches experimentally. |
| first_indexed | 2023-03-22T10:00:35Z |
| format | Pro gradu |
| free_online_boolean | 1 |
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| id | jyx.123456789_52484 |
| language | eng fin |
| last_indexed | 2025-02-18T10:56:06Z |
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| main_date_str | 2016 |
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| spellingShingle | Antikainen, Saku Growth of two-dimensional Au patches in graphene pores : a density-functional study graphene density-functional theory gold Fysiikka Physics 4021 kulta simulointi |
| title | Growth of two-dimensional Au patches in graphene pores : a density-functional study |
| title_full | Growth of two-dimensional Au patches in graphene pores : a density-functional study |
| title_fullStr | Growth of two-dimensional Au patches in graphene pores : a density-functional study Growth of two-dimensional Au patches in graphene pores : a density-functional study |
| title_full_unstemmed | Growth of two-dimensional Au patches in graphene pores : a density-functional study Growth of two-dimensional Au patches in graphene pores : a density-functional study |
| title_short | Growth of two-dimensional Au patches in graphene pores |
| title_sort | growth of two dimensional au patches in graphene pores a density functional study |
| title_sub | a density-functional study |
| title_txtP | Growth of two-dimensional Au patches in graphene pores : a density-functional study |
| topic | graphene density-functional theory gold Fysiikka Physics 4021 kulta simulointi |
| topic_facet | 4021 Fysiikka Physics density-functional theory gold graphene kulta simulointi |
| url | https://jyx.jyu.fi/handle/123456789/52484 http://www.urn.fi/URN:NBN:fi:jyu-201612205198 |
| work_keys_str_mv | AT antikainensaku growthoftwodimensionalaupatchesingrapheneporesadensityfunctionalstudy |