Zobrazeno 1 - 10
of 253
pro vyhledávání: '"Passerone D"'
Autor:
Krane, N., Turco, E., Bernhardt, A., Jacob, D., Gandus, G., Passerone, D., Luisier, M., Juríček, M., Fasel, R., Fernández-Rossier, J., Ruffieux, P.
Phenalenyl is a radical nanographene with triangular shape that hosts an unpaired electron with spin S = 1/2. The open-shell nature of phenalenyl is expected to be retained in covalently bonded networks. Here, we study a first step in that direction
Externí odkaz:
http://arxiv.org/abs/2307.09930
Strongly correlated physics arises due to electron-electron scattering within partially-filled orbitals, and in this perspective, organic molecules in open-shell configuration are good candidates to exhibit many-body effects. With a focus on neutral
Externí odkaz:
http://arxiv.org/abs/2301.00282
Publikováno v:
J. Chem. Phys. 153, 194103 (2020)
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also poses a fun
Externí odkaz:
http://arxiv.org/abs/2011.08677
Autor:
Buchs, G., Marganska, M., González, J. W., Eimre, K., Pignedoli, C. A., Passerone, D., Ayuela, A., Gröning, O., Bercioux, D.
Publikováno v:
Applied Physics Reviews 8, 021406 (2021)
Generating and detecting radiation in the technologically relevant range of the so-called terahertz gap ($0.1 - 10$ THz) is challenging because of a lack of efficient sources and detectors. Quantum dots in carbon nanotubes have shown great potential
Externí odkaz:
http://arxiv.org/abs/2006.10837
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:
Phys. Rev. B 65, 241406 (2002)
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct bending simulati
Externí odkaz:
http://arxiv.org/abs/cond-mat/0110576
Autor:
Passerone, D., Parrinello, M.
We present a practical method to generate classical trajectories with fixed initial and final boundary conditions. Our method is based on the minimization of a suitably defined discretized action. The method finds its most natural application in the
Externí odkaz:
http://arxiv.org/abs/cond-mat/0104204
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, betw
Externí odkaz:
http://arxiv.org/abs/cond-mat/0101346
Publikováno v:
Surf. Sci. 482-485 (2001) 1331
We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and
Externí odkaz:
http://arxiv.org/abs/cond-mat/0011470
Publikováno v:
Surf. Sci. 482-485 (2001) 418
Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source or a sink o
Externí odkaz:
http://arxiv.org/abs/cond-mat/0010389