Results overview: Found 8 records in 0.02 seconds.
Articles, 8 records found
Articles 8 records found  
1.
8 p, 3.1 MB 2 × 2 charge density wave in single-layer TiTe₂ / Guster, Bogdan (Institut Català de Nanociència i Nanotecnologia) ; Robles, Roberto (Institut Català de Nanociència i Nanotecnologia) ; Pruneda, Miguel (Institut Català de Nanociència i Nanotecnologia) ; Canadell Casanova, Enric (Institut de Ciència de Materials de Barcelona) ; Ordejón Rontomé, Pablo (Institut Català de Nanociència i Nanotecnologia)
A density functional theory study concerning the origin of the recently reported 2 × 2 charge density wave (CDW) instability in single-layer TiTe₂ is reported. It is shown that, whereas calculations employing the semi-local functional PBE favor the undistorted structure, the hybrid functional HSE06 correctly predicts a 2 × 2 distortion. [...]
2019 - 10.1088/2053-1583/aaf20b
2D Materials, Vol. 6, issue 1 (Jan. 2019) , p. 15027  
2.
44 p, 6.2 MB Role of mineral surfaces in prebiotic chemical evolution. In silico quantum mechanical studies / Rimola Gibert, Albert (Universitat Autònoma de Barcelona. Departament de Química) ; Sodupe Roure, Mariona (Universitat Autònoma de Barcelona. Departament de Química) ; Ugliengo, Piero (Università di Torino. Dipartimento di Chimica and NIS)
There is a consensus that the interaction of organic molecules with the surfaces of naturally-occurring minerals might have played a crucial role in chemical evolution and complexification in a prebiotic era. [...]
2019 - 10.3390/life9010010
Life, Vol. 9, Núm. 1 (March 2019) , art. 10  
3.
12 p, 3.5 MB What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions? / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Blancafort, Lluís (Institut de Química Computacional i Catàlisi)
The photocatalytic O-H dissociation of water absorbed on a rutile TiO(110) surface in ultrahigh vacuum (UHV) is studied with spin-polarized density functional theory and a hybrid exchange-correlation functional (HSE06), treating the excited-state species as excitons with triplet multiplicity. [...]
2017 - 10.1021/jacs.7b05121
Journal of the American Chemical Society, Vol. 139, Issue 34 (August 2017) , p. 11845-11856  
4.
11 p, 3.4 MB Electronic structure of 2H-NbSe₂ single-layers in the CDW state / Silva Guillén, Jose Angel (Fundación IMDEA Nanociencia) ; Ordejón Rontomé, Pablo (Institut Català de Nanociència i Nanotecnologia) ; Guinea, Francisco (Fundación IMDEA Nanociencia) ; Canadell Casanova, Enric (Institut de Ciència de Materials de Barcelona)
Adensity functional theory study of NbSe₂"Qsingle-layers in the normal non-modulated and the 3xQ3 CDW states is reported. Weshow that, in the single layer, the CDW barely affects the Fermi surface of the system, thus ruling out a nesting mechanism as the driving force for the modulation. [...]
2016 - 10.1088/2053-1583/3/3/035028
2D Materials, Vol. 3, no. 3 (Sep. 2016) , art. 35028  
5.
13 p, 825.0 KB Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations / Cutrano, Carla (University of Ioannina) ; Lekka, Christina (University of Ioannina)
We present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (μΒ) we explored the various sizes considering several compositions and atomic conformations. [...]
2017 - 10.1016/j.jallcom.2016.11.425
Journal of alloys and compounds, Vol. 707 (June 2017) , p. 114-119  
6.
19 p, 795.2 KB Fe–Co magnetic nanoclusters by density functional theory calculations / Cutrano, Carla (University of Ioannina) ; Lekka, Christina (University of Ioannina)
We present density functional theory results referring to the structural, electronic and magnetic properties of 13, 55, 147 and 309 Fe–Co (magnetic–magnetic) icosahedral nanoclusters (ICO) comparing with our previous results on Fe–Cu (magnetic–nonmagnetic). [...]
2018 - 10.1080/02670836.2018.1506728
Materials Science and Technology, Vol. 34, Issue 13 (2018) , p. 1575-1581  
7.
19 p, 11.4 MB On-Surface Engineering of a Magnetic Organometallic Nanowire / Ormaza, Maider (Université de Strasbourg) ; Robles, Roberto (Institut Català de Nanociència i Nanotecnologia) ; Bachellier, N. (Université de Strasbourg) ; Abufager, Paula (Institut Català de Nanociència i Nanotecnologia) ; Lorente Palacios, Nicolás (Institut Català de Nanociència i Nanotecnologia) ; Limot, Laurent (Université de Strasbourg)
The manipulation of the molecular spin state by atom doping is an attractive strategy to confer desirable magnetic properties to molecules. Here, we present the formation of novel magnetic metallocenes by following this approach. [...]
2016 - 10.1021/acs.nanolett.5b04280
Nano letters, Vol. 16, Num. 1 (January 2016) , p. 588-593  
8.
8 p, 4.5 MB Unconventional current scaling and edge effects for charge transport through molecular clusters / Obersteiner, Veronika (Technische Universität Graz) ; Huhs, Georg (Centre Nacional de Supercomputació) ; Papior, Nick (Institut Català de Nanociència i Nanotecnologia) ; Zojer, Egbert (Technische Universität Graz)
Metal–molecule–metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule and ensemble junctions focusing on the fundamentals of transport through molecular clusters. [...]
2017 - 10.1021/acs.nanolett.7b03066
Nano letters, Vol. 17, issue 12 (Dec. 2017) , p. 7350-7357  

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