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pro vyhledávání: '"Tantardini, G. F."'
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a single H a
Externí odkaz:
http://arxiv.org/abs/1312.7143
Publikováno v:
Phys. Rev. B 88, 195424 (2013)
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference, second-order perturb
Externí odkaz:
http://arxiv.org/abs/1303.1924
Publikováno v:
Journal of Chemical Physics; 10/28/2011, Vol. 135 Issue 16, p164701, 10p, 3 Diagrams, 7 Graphs
Publikováno v:
Journal of Chemical Physics; 5/8/2004, Vol. 120 Issue 18, p8761-8771, 11p, 12 Graphs
Akademický článek
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Publikováno v:
130 (2009).
info:cnr-pdr/source/autori:Casolo, S.; Lovvik, O. M.; Martinazzo, R.; Tantardini, G. F./titolo:Understanding adsorption of hydrogen atoms on graphene/doi:/rivista:/anno:2009/pagina_da:/pagina_a:/intervallo_pagine:/volume:130
info:cnr-pdr/source/autori:Casolo, S.; Lovvik, O. M.; Martinazzo, R.; Tantardini, G. F./titolo:Understanding adsorption of hydrogen atoms on graphene/doi:/rivista:/anno:2009/pagina_da:/pagina_a:/intervallo_pagine:/volume:130
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based periodic density functional theory. A 5 X 5 surface unit cell has been adopted to stud
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=cnr_________::f503ad7069b91cbe9eb1d225363aeb6e
https://publications.cnr.it/doc/48339
https://publications.cnr.it/doc/48339
Publikováno v:
PCCP. Physical chemistry chemical physics
info:cnr-pdr/source/autori:Pino, I.; Martinazzo, R.; Tantardini, G. F./titolo:Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng/doi:/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2008/pagina_da:5545/pagina_a:5551/intervallo_pagine:5545–5551/volume:10
info:cnr-pdr/source/autori:Pino, I.; Martinazzo, R.; Tantardini, G. F./titolo:Quasi-classical trajectory study of the adiabatic reactions occurrion the two lowest-lying electronic states of the LiH2+ systemng/doi:/rivista:PCCP. Physical chemistry chemical physics (Print)/anno:2008/pagina_da:5545/pagina_a:5551/intervallo_pagine:5545–5551/volume:10
Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH2+ system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=cnr_________::bbbda99f944f52bcc6081f2106b346c4
https://publications.cnr.it/doc/48338
https://publications.cnr.it/doc/48338
Publikováno v:
Theoretical Chemistry accounts
117 (2007): 805–825.
info:cnr-pdr/source/autori:Lanzani G., Martinazzo R., Materzanini G., Pino I., and Tantardini G. F./titolo:Chemistry at surfaces: from ab initio structures to quantum dynamics/doi:/rivista:Theoretical Chemistry accounts (Print)/anno:2007/pagina_da:805/pagina_a:825/intervallo_pagine:805–825/volume:117
117 (2007): 805–825.
info:cnr-pdr/source/autori:Lanzani G., Martinazzo R., Materzanini G., Pino I., and Tantardini G. F./titolo:Chemistry at surfaces: from ab initio structures to quantum dynamics/doi:/rivista:Theoretical Chemistry accounts (Print)/anno:2007/pagina_da:805/pagina_a:825/intervallo_pagine:805–825/volume:117
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=cnr_________::e4c47ee6fa7df527ea81bc596b270c91
https://publications.cnr.it/doc/48066
https://publications.cnr.it/doc/48066
Akademický článek
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In the light of recent intensity-voltage low energy electron diffraction (LEED-IV) experiments [Surf. Sci. 316, 92 (1994); Surf. Rev. Lett. 10, 487 (2003)], the electronic and geometric structure of a water bilayer adsorbed at the Ru(0001) surface ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od_______266::0a6ec71610381be5cf90cb79abbd6b93
https://publishup.uni-potsdam.de/frontdoor/index/index/docId/13772
https://publishup.uni-potsdam.de/frontdoor/index/index/docId/13772