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[{"key": "dc.contributor.advisor", "value": "Koskinen, Pekka", "language": null, "element": "contributor", "qualifier": "advisor", "schema": "dc"}, {"key": "dc.contributor.author", "value": "Kari, Markus", "language": null, "element": "contributor", "qualifier": "author", "schema": "dc"}, {"key": "dc.date.accessioned", "value": "2025-06-10T09:51:35Z", "language": null, "element": "date", "qualifier": "accessioned", "schema": "dc"}, {"key": "dc.date.available", "value": "2025-06-10T09:51:35Z", "language": null, "element": "date", "qualifier": "available", "schema": "dc"}, {"key": "dc.date.issued", "value": "2025", "language": null, "element": "date", "qualifier": "issued", "schema": "dc"}, {"key": "dc.identifier.uri", "value": "https://jyx.jyu.fi/handle/123456789/103327", "language": null, "element": "identifier", "qualifier": "uri", "schema": "dc"}, {"key": "dc.description.abstract", "value": "T\u00e4ss\u00e4 ty\u00f6ss\u00e4 tutkin kaksiulotteisten nanomateriaalien reunojen ominaisuuksia: reunaenergiaa, reunaj\u00e4nnityst\u00e4, reunan elastista kerrointa ja paikallista tilatiheytt\u00e4. Kirjallisuudessa n\u00e4it\u00e4 ominaisuuksia on laskettu eri materiaaleille tiheysfunktionaaliteoriaan perustuen. Aiemmin ei kuitenkaan ole tutkittu, ovatko n\u00e4m\u00e4 ominaisuudet my\u00f6s paikallisella tasolla tarkasteltuna reunan ominaisuuksia. T\u00e4ss\u00e4 ty\u00f6ss\u00e4 k\u00e4yt\u00e4n tiiviin sidoksen approksimaatiota, sill\u00e4 se mahdollistaa ominaisuuksien tutkimisen paikallisella tasolla. Tutkin yhdeks\u00e4n eri reunan reunaominaisuuksia nelj\u00e4lle materiaalille: grafeenille, kulteenille, heksagonaaliselle boorinitridille ja molybdeenidisulfidille. Ominaisuudesta ja reunasta riippuen, reunaominaisuudet aiheutuvat p\u00e4\u00e4osin reunalla olevista atomeista, mutta my\u00f6s hieman kauempana reunasta olevat atomit saattavat vaikuttaa reunaominaisuuksiin. Selv\u00e4 poikkeus on kulteeni porrastetulla reunalla. Sille moni reunaominaisuus aiheutuu koko systeemin atomien yhteisvaikutuksesta. Tutkimus osoittaa, ett\u00e4 reunaominaisuudet eiv\u00e4t paikallisella tasolla v\u00e4ltt\u00e4m\u00e4tt\u00e4 aiheudu reunan atomeista, eiv\u00e4tk\u00e4 reunaominaisuudet t\u00e4ten aina ole paikallisella tasolla tarkasteltuna reunan ominaisuuksia. T\u00e4m\u00e4 ty\u00f6 koostuu kahdesta osiosta. Johdanto-osuudessa esittelen kaksiulotteiset materiaalit ja k\u00e4ytetyn menetelm\u00e4n, ja liitteen\u00e4 olevassa artikkelissa esitell\u00e4\u00e4n ty\u00f6n tulokset tarkemmin.", "language": "fi", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.abstract", "value": "In this thesis I study the properties of two-dimensional nanomaterials: edge energy, edge tension, edge elastic modulus and the local density of states. These properties have been calculated for various materials in the literature using density functional theory. However, it has not been studied whether these properties are located at the edges also on the local level. In this thesis I use the density-functional tight-binding (DFTB) method, as it tells how much each atom contributes to different edge properties. I investigate nine different edges for four materials: graphene, goldene, hexagonal boron nitride and molybdenum disulphide. Depending on the property and the edge, the main contributors for the edge properties are the atoms at the edge, but also the atoms deeper in the bulk might contribute. Goldene with a staggered edge is a clear exception: all the atoms of the system contribute to many of the edge properties. This thesis shows that on a local level the edge atoms are not necessarily the only ones contributing to edge properties, and therefore the edge properties are not necessarily properties of the edge on a local level. This thesis consists of two parts. In the introductory part, I present the two-dimensional materials and the used methods, and in the appendix the results are displayed in detail.", "language": "en", "element": "description", "qualifier": "abstract", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Submitted by Paivi Vuorio (paelvuor@jyu.fi) on 2025-06-10T09:51:35Z\nNo. of bitstreams: 0", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.description.provenance", "value": "Made available in DSpace on 2025-06-10T09:51:35Z (GMT). No. of bitstreams: 0\n Previous issue date: 2025", "language": "en", "element": "description", "qualifier": "provenance", "schema": "dc"}, {"key": "dc.format.extent", "value": "51", "language": null, "element": "format", "qualifier": "extent", "schema": "dc"}, {"key": "dc.language.iso", "value": "fin", "language": null, "element": "language", "qualifier": "iso", "schema": "dc"}, {"key": "dc.rights", "value": "In Copyright", "language": null, "element": "rights", "qualifier": null, "schema": "dc"}, {"key": "dc.subject.other", "value": "materiaalimallinnus", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "tiukan sidoksen approksimaatio", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.subject.other", "value": "reunat", "language": null, "element": "subject", "qualifier": "other", "schema": "dc"}, {"key": "dc.title", "value": "Kaksiulotteisten materiaalien reunaominaisuuksien paikallinen luonne", "language": null, "element": "title", "qualifier": null, "schema": "dc"}, {"key": "dc.type", "value": "master thesis", "language": null, "element": "type", "qualifier": null, "schema": "dc"}, {"key": "dc.identifier.urn", "value": "URN:NBN:fi:jyu-202506105128", "language": null, "element": "identifier", "qualifier": "urn", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Matemaattis-luonnontieteellinen tiedekunta", "language": "fi", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.faculty", "value": "Faculty of Sciences", "language": "en", "element": "contributor", "qualifier": "faculty", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Fysiikan laitos", "language": "fi", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.department", "value": "Department of Physics", "language": "en", "element": "contributor", "qualifier": "department", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "Jyv\u00e4skyl\u00e4n yliopisto", "language": null, "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.contributor.organization", "value": "University of Jyv\u00e4skyl\u00e4", "language": null, "element": "contributor", "qualifier": "organization", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Fysiikka", "language": "fi", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.subject.discipline", "value": "Physics", "language": "en", "element": "subject", "qualifier": "discipline", "schema": "dc"}, {"key": "dc.type.coar", "value": "http://purl.org/coar/resource_type/c_bdcc", "language": null, "element": "type", "qualifier": "coar", "schema": "dc"}, {"key": "dc.rights.copyright", "value": "\u00a9 The Author(s)", "language": "fi", "element": "rights", "qualifier": "copyright", "schema": "dc"}, {"key": "dc.rights.accesslevel", "value": "openAccess", "language": null, "element": "rights", "qualifier": "accesslevel", "schema": "dc"}, {"key": "dc.type.publication", "value": "masterThesis", "language": null, "element": "type", "qualifier": "publication", "schema": "dc"}, {"key": "dc.subject.yso", "value": "tiheysfunktionaaliteoria", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.subject.yso", "value": "kaksiulotteiset materiaalit", "language": null, "element": "subject", "qualifier": "yso", "schema": "dc"}, {"key": "dc.rights.url", "value": "https://rightsstatements.org/page/InC/1.0/", "language": null, "element": "rights", "qualifier": "url", "schema": "dc"}]
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