Zobrazeno 1 - 10
of 151
pro vyhledávání: '"S. Bouarab"'
Publikováno v:
Journal of Physics and Chemistry of Solids. 100:148-153
We investigated the optical properties of iron and cobalt mono-nitrides in rock-salt and zinc-blende crystal structures. Density functional theoretic calculations were performed using the linear muffin tin orbital method in the generalized gradient a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20deb4f54b2bf315360404a7309f04ea
https://doi.org/10.1016/j.jpcs.2016.09.016
https://doi.org/10.1016/j.jpcs.2016.09.016
Publikováno v:
UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname
instname
Producción Científica
We report results, based on density functional theory–generalized gradient approximation calculations, that shed light on how NO, CO, and O2 interact with Fe2S2, Fe3S4, and Fe4S4 clusters and how they modify their struc
We report results, based on density functional theory–generalized gradient approximation calculations, that shed light on how NO, CO, and O2 interact with Fe2S2, Fe3S4, and Fe4S4 clusters and how they modify their struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd8ae5ac94e689b2a26c6f4ade4ca48f
https://doi.org/10.1021/acs.jpca.9b08201
https://doi.org/10.1021/acs.jpca.9b08201
Publikováno v:
Surface Science. 697:121602
The adsorption of the F and Si atoms as well as the SiF molecule on the Si(001)-p(2×2) surface is studied using first-principle calculations. Our results show that the fluorine atom saturates the dangling bond of the surface while the silicon adatom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5103dc778b5a6f5bbfa4d2cc5d067e01
https://doi.org/10.1016/j.susc.2020.121602
https://doi.org/10.1016/j.susc.2020.121602
Publikováno v:
UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname
instname
Producción Científica
Small free-standing Ni clusters have been widely investigated during the last decade, but not many of their derived chalcogenides, despite their interest in technology and the new prospects that the nanoscale may open. Th
Small free-standing Ni clusters have been widely investigated during the last decade, but not many of their derived chalcogenides, despite their interest in technology and the new prospects that the nanoscale may open. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33dc28e47f9ad26516579dfedd02aa16
https://doi.org/10.1007/s00214-018-2320-2
https://doi.org/10.1007/s00214-018-2320-2
Akademický článek
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Publikováno v:
Journal of Nanoparticle Research. 19
Structural and electronic properties of pure molybdenum Mo n and molybdenum-sulfide Mo n S (n = 1 − 10) clusters were investigated in the framework of the density functional theory within the generalized gradient approximation to exchange and corre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb8e4db9df48c70b051ea09a1b7cebe2
https://doi.org/10.1007/s11051-017-4072-7
https://doi.org/10.1007/s11051-017-4072-7
Publikováno v:
The journal of physical chemistry. A. 121(19)
The structural, electronic, and magnetic properties of neutral and charged Fe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b2d55b5ced3b9c9cd7476d19308ca259
https://pubmed.ncbi.nlm.nih.gov/28440645
https://pubmed.ncbi.nlm.nih.gov/28440645
Publikováno v:
The European Physical Journal D. 71
The impact of sulphur doping on the geometrical and electronic properties of small chromium clusters with up to six atoms is investigated within the density functional theory in the generalized gradient approximation for exchange and correlation. Neu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c5284f7e830d635aa39c2b0602a4ba4a
https://doi.org/10.1140/epjd/e2017-70587-x
https://doi.org/10.1140/epjd/e2017-70587-x
Publikováno v:
Sensor Letters. 11:2264-2271
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfc1f4f190c4cbe48ed2bcc5c1db77f0
https://doi.org/10.1166/sl.2013.3065
https://doi.org/10.1166/sl.2013.3065
Publikováno v:
Physica B: Condensed Matter. 407:698-704
The coadsorption of Li and H atoms on Pt(001), Pt(110) and Pt(111) surfaces is studied using density functional theory with generalised gradient approximation. In all calculations Li, H and the two topmost layers of the metal were allowed to relax. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::190ecd50b10efff229f6fcf4913c2ef9
https://doi.org/10.1016/j.physb.2011.12.005
https://doi.org/10.1016/j.physb.2011.12.005