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16 p, 3.5 MB |
Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride
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Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia) ;
Papior, Nick (Technical University of Denmark) ;
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems) ;
Viñes, Francesc (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ;
Gamallo, Pablo (Universitat de Barcelona. Departament de Ciència de Materials i Química Física) ;
Brandbyge, Mads (Center for Nanostructured Graphene)
The discovery of graphene has catalyzed the search for other 2D carbon allotropes, such as graphynes, graphdiynes, and 2D π-conjugated polymers, which have been theoretically predicted or experimentally synthesized during the past decade. [...]
2021 -  10.1021/acs.jpclett.1c03166
Journal of physical chemistry letters, Vol. 12, Num. 45 (November 2021) , p. 11220-11227
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2.
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8 p, 3.0 MB |
Unveiling the multiradical character of the biphenylene network and its anisotropic charge transport
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Alcón, Isaac (Institut Català de Nanociència i Nanotecnologia) ;
Calogero, Gaetano (CNR Institute for Microelectronics and Microsystems) ;
Papior, Nick (Technical University of Denmark) ;
Antidormi, Aleandro (Institut Català de Nanociència i Nanotecnologia) ;
Song, Kenan (King Abdullah University of Science and Technology) ;
Cummings, Aron (Institut Català de Nanociència i Nanotecnologia) ;
Brandbyge, Mads (Center for Nanostructured Graphene) ;
Roche, Stephan (Institut Català de Nanociència i Nanotecnologia)
Recent progress in the on-surface synthesis and characterization of nanomaterials is facilitating the realization of new carbon allotropes, such as nanoporous graphenes, graphynes, and 2D π-conjugated polymers. [...]
2022 - 10.1021/jacs.2c02178
Journal of the American Chemical Society, Vol. 144, Issue 18 (April 2022) , p. 8278-8285
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3.
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30 p, 6.7 MB |
Siesta : recent developments and applications
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Garcia, Alberto (Institut de Ciència de Materials de Barcelona) ;
Papior, Nick (Technical University of Denmark) ;
Akhtar, Arsalan (Institut Català de Nanociència i Nanotecnologia) ;
Artacho, Emilio (CIC Nanogune BRTA) ;
Blum, Volker (Duke University) ;
Bosoni, Emanuele (Institut de Ciència de Materials de Barcelona) ;
Brandimarte Mendonça, Pedro (Donostia International Physics Center) ;
Brandbyge, Mads (Technical University of Denmark) ;
Cerdá, J. I. (Instituto de Ciencia de Materiales de Madrid) ;
Corsetti, F. (CIC Nanogune BRTA) ;
Cuadrado, Ramón (Institut Català de Nanociència i Nanotecnologia) ;
Dikan, Vladimir (Institut de Ciència de Materials de Barcelona) ;
Ferrer, J. (Universidad de Oviedo) ;
Gale, Julian (Curtin University) ;
García-Fernández, P. (Universidad de Cantabria) ;
García-Suárez, V. M. (Universidad de Oviedo) ;
García, Sandra (Institut Català de Nanociència i Nanotecnologia) ;
Huhs, Georg (Barcelona Supercomputing Center) ;
Illera, Sergio (Institut Català de Nanociència i Nanotecnologia) ;
Korytár, R. (Charles University) ;
Koval, Peter (Tolosa Hiribidea) ;
Lebedeva, Irina S (CIC Nanogune BRTA) ;
Lin, Lin (University of California) ;
López-Tarifa, P. (Centro de Física de Materiales) ;
Mayo, S. G. (Departamento de Física de la Materia Condensada) ;
Mohr, S. (Barcelona Supercomputing Center) ;
Ordejon, Pablo (Institut Català de Nanociència i Nanotecnologia) ;
Postnikov, A. (LCP-A2MC) ;
Pouillon, Y. (Universidad de Cantabria) ;
Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ;
Robles, R. (Centro de Física de Materiales. Centro Mixto) ;
Sanchez-Portal, Daniel (Donostia International Physics Center) ;
Soler Torroja, José M. (Departamento de Física de la Materia Condensada) ;
Ullah, R. (CIC Nanogune BRTA) ;
Yu, V. W. Z. (Duke University) ;
Junquera, J. (Universidad de Cantabria)
A review of the present status, recent enhancements, and applicability of the Siesta program is presented. Since its debut in the mid-1990s, Siesta's flexibility, efficiency, and free distribution have given advanced materials simulation capabilities to many groups worldwide. [...]
2020 - 10.1063/5.0005077
Journal of chemical physics, Vol. 152, Issue 20 (May 2020) , art. 204108
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4.
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20 p, 1.9 MB |
Enhanced Cooperativity in Supported Spin-Crossover Metal-Organic Frameworks
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Groizard, Thomas (Université de Rennes) ;
Papior, Nick (Institut Català de Nanociència i Nanotecnologia) ;
Le Guennic, Boris (Université de Rennes) ;
Robert, Vincent (Université de Strasbourg) ;
Kepenekian, Mikaël (Institut des Sciences Chimiques de Rennes)
The impact of surface deposition on cooperativity is explored in Au(111)-supported self-assembled metal-organic frameworks (MOFs) based on Fe(II) ions. Using a thermodynamic model, we first demonstrate that dimensionality reduction combined with deposition on a metal surface is likely to deeply enhance the spin-crossover cooperativity, going from γ = 16 K for the bulk material to γ2D = 386 K for its 2D supported derivative. [...]
2017 - 10.1021/acs.jpclett.7b01248
Journal of physical chemistry letters, Vol. 8, Issue 14 (July 2017) , p. 3415-3420
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5.
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15 p, 11.6 MB |
A tunable electronic beam splitter realized with crossed graphene nanoribbons
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Brandimarte Mendonça, Pedro (Centro de Física de Materiales) ;
Engelund, Mads (Centro de Física de Materiales) ;
Papior, Nick (Institut Català de Nanociència i Nanotecnologia) ;
Garcia-Lekue, Aran (Basque Foundation for Science) ;
Frederiksen, Thomas (Basque Foundation for Science) ;
Sanchez-Portal, Daniel (Donostia International Physics Center)
Graphene nanoribbons (GNRs) are promising components in future nanoelectronics due to the large mobility of graphene electrons and their tunable electronic band gap in combination with recent experimental developments of on-surface chemistry strategies for their growth. [...]
2017 - 10.1063/1.4974895
Journal of chemical physics, Vol. 146, Issue 9 (March 2017) , art. 92318
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