Zobrazeno 1 - 10
of 39
pro vyhledávání: '"L. F. Magaña"'
Publikováno v:
Frontiers in Materials, Vol 8 (2021)
We calculated the energy band structure and the optical absorption and reflectivity for each of the ultrathin 2D hexagonal materials MoS2, MoP2, NbS2, and NbP2. Our simulations included density functional theory, generalized gradient approximation (G
Externí odkaz:
https://doaj.org/article/405aa64416514d80bfb2e8889cc03cb4
Publikováno v:
Molecules, Vol 26, Iss 17, p 5346 (2021)
The adsorption of molecules usually increases capacity and/or strength with the doping of surfaces with transition metals; furthermore, carbon nanostructures, i.e., graphene, carbon nanotubes, fullerenes, graphdiyne, etc., have a large specific area
Externí odkaz:
https://doaj.org/article/9810416eabe04398ba57cb30bdea7670
Publikováno v:
Crystals, Vol 11, Iss 6, p 662 (2021)
We investigated the effect of doping a hexagonal boron nitride surface (hBN) with Ti or Pt on the adsorption of CO2. We performed first-principles molecular dynamics simulations (FPMD) at atmospheric pressure, and 300 K. Pristine hBN shows no interac
Externí odkaz:
https://doaj.org/article/f51e1edfe71d4f9cbc052467e3a8b2d8
Publikováno v:
AIP Advances, Vol 7, Iss 2, Pp 029903-029903-1 (2017)
Externí odkaz:
https://doaj.org/article/4981a00709ed48a2aa3288ab4ecf2886
Publikováno v:
AIP Advances, Vol 7, Iss 1, Pp 015305-015305-8 (2017)
We performed simulations of the interaction of a graphene layer with the surface of lithium niobate utilizing density functional theory and molecular dynamics at 300K and atmospheric pressure. We found that the graphene layer is physisorbed on the li
Externí odkaz:
https://doaj.org/article/f45efa01558246bb90fbb6da627402e8
Publikováno v:
Journal of Materials Science. 55:17000-17018
We investigated the adsorption of each of four pollutant molecules, namely nitrogen monoxide, nitrogen dioxide, ozone, and formaldehyde, on the surface of a [0001] titanium slab, when it has adsorbed a one-atom-thick carbon layer. The tile is made of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f079a6190f634bcb5312677dd9f5deb2
https://doi.org/10.1007/s10853-020-05238-6
https://doi.org/10.1007/s10853-020-05238-6
Publikováno v:
Journal of Physics: Conference Series. 1723:012054
Using first principles calculations, we studied the effects of substitutionally doping a 30-atom semifullerene (C30) with oxygen atoms, within the Density Functional Theory (DFT) and the pseudopotential formalism. We analyzed two C30 structures, one
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a0dc42b21ad0ab07d13f112a2c130ad
https://doi.org/10.1088/1742-6596/1723/1/012054
https://doi.org/10.1088/1742-6596/1723/1/012054
Publikováno v:
Journal of Physics: Conference Series. 1723:012055
We used first-principles molecular dynamics at atmospheric pressure and 300 K to simulate a graphene layer, a titanium slab, the high coverage of the graphene layer with titanium, and the masking of the titanium surface with a carbon layer. The calcu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7c06f1641e212b196dff6cad6055c41
https://doi.org/10.1088/1742-6596/1723/1/012055
https://doi.org/10.1088/1742-6596/1723/1/012055
Publikováno v:
Journal of Physics: Conference Series. 1221:012007
The refractive index for sulfur molecules adsorbed between graphene layers, and inside graphite is calculated. We remark some noticeable differences between the periodic system along the perpendicular direction to the graphite layers, and the system
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a725200f4d33094846bc57791704bbab
https://doi.org/10.1088/1742-6596/1221/1/012007
https://doi.org/10.1088/1742-6596/1221/1/012007