Zobrazeno 1 - 10
of 22
pro vyhledávání: '"J S Arellano"'
Autor:
J S Arellano
Publikováno v:
Journal of Physics: Conference Series. 2307:012034
This work presents results for the adsorption of the formaldehyde molecule on one Ti-graphene layer formed by 32 carbon atoms. Calculations are done under the DFT (density functional theory) scope as implemented in Quantum espresso computer code. Aft
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f2892a47545a34b89aa8640aafd1398
https://doi.org/10.1088/1742-6596/2307/1/012034
https://doi.org/10.1088/1742-6596/2307/1/012034
Autor:
J S Arellano
Publikováno v:
Journal of Physics: Conference Series. 2307:012003
This work study the interaction of a toxic substance, formaldehyde, with a F@graphene layer. Using density functional theory, three cases of adsorption of formaldehyde, CH2O, on a finite sheet of graphene with 32 carbon atoms are shown. In the first
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::71330968480d767580021ef3883c711b
https://doi.org/10.1088/1742-6596/2307/1/012003
https://doi.org/10.1088/1742-6596/2307/1/012003
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. 1723:012033
Motivated by the oxidation and corrosion processes of the nitinol alloy that has been used in biological applications, we show initial first principles calculations for the interaction of the Ti-Ni dimer, the simplest nitinol alloy, with a graphene l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b0ce66e9d9ddd07d11a0e633f295209
https://doi.org/10.1088/1742-6596/1723/1/012033
https://doi.org/10.1088/1742-6596/1723/1/012033
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
Publikováno v:
Journal of Physics: Conference Series. 1221:012081
Density functional theory (DFT) was used to study the adsorption of a hydrogen molecule in the system formed by a graphene layer and a Ti doped semi-fullerene. We found that the semi-fullerene is bound to the graphene layer, with one of the hexagonal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bca358313b119ae273734ee4cd900558
https://doi.org/10.1088/1742-6596/1221/1/012081
https://doi.org/10.1088/1742-6596/1221/1/012081
Autor:
V. Cruz‐Alvarez, J. Ortiz-López, C. Mejía‐García, J. Chávez‐Carvayar, V. M. Sánchez‐Martínez, J. S. Arellano‐Peraza
Publikováno v:
Fullerenes, Nanotubes and Carbon Nanostructures. 13:299-311
Single‐wall carbon nanotubes were prepared under hydrogen gas atmosphere with a DC arc discharge maintained between the tip of a sharpened graphite cathode and an anode formed by a catalytic mixture of graphite, FeS, Ni, Fe and Co compressed powder
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c20458a60619d9f394d8d5322241754
https://doi.org/10.1080/15363830500237143
https://doi.org/10.1080/15363830500237143
Autor:
J. S. Arellano
Publikováno v:
Journal of Physics: Conference Series. 792:012014
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::147084021754ed0689ec09c71af90eba
https://doi.org/10.1088/1742-6596/792/1/012014
https://doi.org/10.1088/1742-6596/792/1/012014
Autor:
J S Arellano
Publikováno v:
Journal of Physics: Conference Series. 792:012015
The density of states for adsorbed sulphur atom on a graphene layer system is discussed for pristine graphene layer and for mono and divacancies on the graphene layer. To our knowledge this is the first time that an entire adsorption of the sulphur a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ffe62b91fc9d386ee89d6e9db29b2f2c
https://doi.org/10.1088/1742-6596/792/1/012015
https://doi.org/10.1088/1742-6596/792/1/012015
Publikováno v:
International Journal of Quantum Chemistry. 62:29-45
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57a3437cea6ef45ab22dce113a23708f
https://doi.org/10.1002/(sici)1097-461x(1997)62:1<29::aid-qua4>3.0.co
https://doi.org/10.1002/(sici)1097-461x(1997)62:1<29::aid-qua4>3.0.co