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Structure and stability of small H clusters on graphene
dc.creator | Šljivančanin, Željko | |
dc.creator | Andersen, Mie | |
dc.creator | Hornekaer, Liv | |
dc.creator | Hammer, Bjork | |
dc.date.accessioned | 2018-03-01T21:44:52Z | |
dc.date.available | 2018-03-01T21:44:52Z | |
dc.date.issued | 2011 | |
dc.identifier.issn | 1098-0121 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/4324 | |
dc.description.abstract | The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of density functional theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically, with the clusters having either all H atoms on one side of the graphene sheet (cis-clusters) or having the H atoms on both sides in an alternating manner (trans-clusters). The most stable cis-clusters found have H atoms in ortho- and para-positions with respect to each other (two Hs on neighboring or diagonally opposite carbon positions within one carbon hexagon), while the most stable trans-clusters found have H atoms in ortho-trans-positions with respect to each other (two Hs on neighboring carbon positions, but on opposite sides of the graphene). Very stable trans-clusters with 13-22 H atoms were identified by optimizing the number of H atoms in ortho-trans-positions and thereby the number of closed, H-covered carbon hexagons. For the cis-clusters, the associative H(2) desorption was investigated. Generally, the desorption with the lowest activation energy proceeds via para-cis-dimer states, i.e., involving somewhere in the H clusters two H atoms that are positioned on opposite sites within one carbon hexagon. H(2) desorption from clusters lacking such H pairs is calculated to occur via hydrogen diffusion causing the formation of para-cis-dimer states. Studying the diffusion events showed a strong dependence of the diffusion energy barriers on the reaction energies and a general odd-even dependence on the number of H atoms in the cis-clusters. | en |
dc.relation | Serbian Ministry of Science and Technological Development [141039A], Danish Research Councils | |
dc.rights | restrictedAccess | en |
dc.source | Physical Review B: Condensed Matter and Materials Physics | en |
dc.title | Structure and stability of small H clusters on graphene | en |
dc.type | article | en |
dcterms.abstract | Шљиванчанин Жељко; Хаммер, Бјорк; Aндерсен, Мие; Хорнекаер, Лив; | |
dc.citation.volume | 83 | |
dc.citation.issue | 20 | |
dc.identifier.wos | 000290896100005 | |
dc.identifier.doi | 10.1103/PhysRevB.83.205426 | |
dc.citation.other | Article Number: 205426 | |
dc.citation.rank | M21 | |
dc.identifier.scopus | 2-s2.0-79961108505 |
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