Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Jaap M. H. Kroes"'
Publikováno v:
PCCP Physical Chemistry Chemical Physics, 18, 28, pp. 19359-19367
PCCP Physical Chemistry Chemical Physics, 18, 19359-19367
PCCP Physical Chemistry Chemical Physics, 18, 19359-19367
We study hydrogen chemisorption at full coverage and low concentrations on hexagonal boron nitride (h-BN). Chemisorption trends reveal the complex nature of hydrogenation. Barriers for diffusion are found to be significantly altered by the presence o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15b1ad5e6071ccea9a7d6722135d84a0
https://hdl.handle.net/2066/159226
https://hdl.handle.net/2066/159226
Publikováno v:
Journal of Chemical Theory and Computation. 11:3393-3400
Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d650b5918ddb1251100f694d02120a27
https://doi.org/10.1021/acs.jctc.5b00292
https://doi.org/10.1021/acs.jctc.5b00292
Publikováno v:
PCCP Physical Chemistry Chemical Physics, 19, 8, pp. 5813-5817
PCCP Physical Chemistry Chemical Physics, 19, 5813-5817
PCCP Physical Chemistry Chemical Physics, 19, 5813-5817
Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent, surface curvatu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b3315d886f986c0b654e1faa748afe40
https://hdl.handle.net/2066/169047
https://hdl.handle.net/2066/169047
Autor:
Jaap M. H. Kroes, Jan H. Los, Mikhail I. Katsnelson, R. M. Gordillo, Karsten Albe, Annalisa Fasolino
Publikováno v:
Physical Review B, 96, 1-11
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩
Physical Review B, 96, 18, pp. 1-11
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩
Physical Review B, 96, 18, pp. 1-11
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 96 (18), pp.184108-184108. ⟨10.1103/PhysRevB.96.184108⟩
International audience; We present an extended Tersoff potential for boron nitride (BN-ExTeP) for application in large scale atomistic simulations. BN-ExTeP accurately describes the main low energy B, N, and BN structures and yields quantitatively co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66cf6d29a25956c8d4fbff0d249aad76
http://hdl.handle.net/2066/180544
http://hdl.handle.net/2066/180544
Publikováno v:
The Journal of Physical Chemistry C. 116:269-275
Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with hydrogen chemisorbed exohedrally show that electron pairing and strain minimization lead hydrogen atoms to cluster and preferentially sit in axial co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2de8c621c7103128ba08b07c5f097ce0
https://doi.org/10.1021/jp208501b
https://doi.org/10.1021/jp208501b
Publikováno v:
Physical Review. B, Condensed Matter and Materials Physics, 83, 16
Physical Review. B, Condensed Matter and Materials Physics, 83
Physical Review. B, Condensed Matter and Materials Physics, 83
Recent ab initio calculations without spin [P. Koskinen et al., Phys. Rev. Lett. 101, 115502 (2008)] predict that the zigzag edges of graphene should be reconstructed, albeit with an energy barrier to be overcome. After verifying that spin-polarized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::00f61bdd2ba5179460352179ae158163
https://doi.org/10.1103/physrevb.83.165411
https://doi.org/10.1103/physrevb.83.165411
The study of oxygen chemisorption on single-walled carbon nanotubes generally relies on simple atomistic models and hence hampers the possibility to understand whether nanotube size or adduct concentration have a role in determining the surface-adsor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d5cb11da3509c92570b793cfc8f3d08c
https://infoscience.epfl.ch/record/203203
https://infoscience.epfl.ch/record/203203
Autor:
Fabio Pietrucci, Rached Jaafar, Oliver Gröning, Alessandro Curioni, Wanda Andreoni, Jaap M. H. Kroes
Density-functional-theory based calculations of two single-walled carbon nanotubes of different chirality settle open issues on the sidewall chemisorption of atomic oxygen at low concentrations. Ether groups are the thermodynamically favored configur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e6a633dadd082e4ca89617fa40dc60e
https://infoscience.epfl.ch/record/185443
https://infoscience.epfl.ch/record/185443
Autor:
Wanda Andreoni, Kiran Chikkadi, Christofer Hierold, Fabio Pietrucci, Jaap M. H. Kroes, Cosmin Roman
Publikováno v:
Applied Physics Letters, 108, 5-11
Applied Physics Letters, 108, 3, pp. 5-11
Applied Physics Letters, 108, 3, pp. 5-11
Contact-passivated sensor devices allow one to measure the response of individual ultraclean single-walled carbon nanotubes to 1 ppm NO2, and show that the activation energies for desorption from nanotubes of diameters in the 1.5-3.5 nm range are of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd9f2ebb3cb4cab95ff87278a0b4e9be
https://infoscience.epfl.ch/record/219883
https://infoscience.epfl.ch/record/219883