Zobrazeno 1 - 10
of 117
pro vyhledávání: '"De Wijs, Gilles A."'
Autor:
Dam, Bernard, Nafezarefi, Fahimeh, Chaykina, Diana, Colombi, Giorgio, Wu, Ziying, Eijt, Stephan W.H., Banerjee, Shrestha, de Wijs, Gilles, Kentgens, Arno
Publikováno v:
In Solar Energy Materials and Solar Cells 15 August 2024 273
Autor:
Zhang, Fengqi, Batashev, Ivan, Shen, Qi, Wu, Ziying, Smith, Ronald I., de Wijs, Gilles A., van Dijk, Niels, Brück, Ekkes
Publikováno v:
In Acta Materialia 1 August 2022 234
First principle calculations of the phonons of graphene-BN heterostructures are presented and compared to those of the constituents. We show that AA and AB' stacking are not only energetically less favoured than AB but also dynamically unstable. We h
Externí odkaz:
http://arxiv.org/abs/1407.6642
Publikováno v:
J. Phys.: Condens. Matter 22, 074208 (2010)
Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 have a black appearance, which is remarkable for a hydride material. In
Externí odkaz:
http://arxiv.org/abs/0910.1003
Publikováno v:
J. Phys. Chem. C 113, 18962-18967 (2009)
We study the hydrogen storage properties of planar boron sheets and compare them to those of graphene. The binding of molecular hydrogen to the boron sheet (0.05 eV) is stronger than that to graphene. We find that dispersion of alkali metal (AM = Li,
Externí odkaz:
http://arxiv.org/abs/0910.0929
Publikováno v:
J. Phys. Chem. C 113, 8997-9002 (2009)
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and 0.13 eV, lea
Externí odkaz:
http://arxiv.org/abs/0902.2339
Publikováno v:
Phys. Rev. B 79, 024105 (2009)
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the thermodynamic
Externí odkaz:
http://arxiv.org/abs/0810.2254
The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed
Externí odkaz:
http://arxiv.org/abs/cond-mat/0301078
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Publikováno v:
Journal of Chemical Physics; 12/21/2021, Vol. 155 Issue 23, p1-8, 8p