Strong spin-filtering and spin-valve effects in a molecular V–C₆₀–V contact

• Mohammad Koleini and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2012, 3, 589–596, doi:10.3762/bjnano.3.69

• and magnetic adatom on a Cu(111) surface using first-principles calculations. For the case of a vanadium tip/adatom, we demonstrate how spin coupling between the magnetic V atoms, mediated by the C60, can be observed in the electronic transport, which display a strong spin-filtering effect, allowing

• the magnetic ligand atoms. Here, we employ first-principles calculations to predict the spin transport through a spintronic model system consisting of a C60 molecule contacted by magnetic atoms in an STM setup. In particular, we predict that vanadium is a magnetic material which will show pronounced

• the conductance is close to 2G0, it can be inferred from this that the transport is carried by two almost perfectly transmitting channels in the FM contact configuration. Conclusion We have performed first-principles spin-polarized density functional calculations and investigated the electron

Graphite, graphene on SiC, and graphene nanoribbons: Calculated images with a numerical FM-AFM

• Fabien Castanié,
• Laurent Nony,
• Sébastien Gauthier and
• Xavier Bouju

Beilstein J. Nanotechnol. 2012, 3, 301–311, doi:10.3762/bjnano.3.34

• implemented with the n-AFM, advanced first-principles methods [92] are well adapted to deal with local changes of electronic structure when the tip interacts with the sample surface, especially for KPFM [93][94]. For weak chemical interactions and van der Waals forces, theoretical studies have demonstrated

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• Mikkel Strange Kristian S. Thygesen Center for Atomic-scale Materials Design, Department of Physics Technical University of Denmark, DK - 2800 Kgs. Lyngby, Denmark 10.3762/bjnano.2.82 Abstract The calculation of the electronic conductance of nanoscale junctions from first principles is a long

• junction geometry, a quantitatively accurate description of electron transport from first principles remains a formidable task. Numerous studies based on density functional theory (DFT) have shown a significant overestimation of conductance relative to experimental values [3][4][5][6][7][8][9][10][11][12

• experimental results. The quasiparticle corrections to the DFT energy levels showed a significant orbital dependence ranging from −0.5 eV to −2.5 eV due to the different shape and localization of the molecular orbitals. Our results demonstrate that quantitatively accurate calculations of conductance from first

Nonconservative current-induced forces: A physical interpretation

• Tchavdar N. Todorov,
• Daniel Dundas,
• Anthony T. Paxton and
• Andrew P. Horsfield

Beilstein J. Nanotechnol. 2011, 2, 727–733, doi:10.3762/bjnano.2.79

• elastic scatterer in its path. Finally, recognising as the electron-wind force in electromigration, we have Therefore, we have shown from first principles that the point of departure, Equation 1, is an algebraic statement of Sorbello’s thought experiment [1] to prove that this force is, in general, a

Femtosecond time-resolved photodissociation dynamics of methyl halide molecules on ultrathin gold films

• Mihai E. Vaida,
• Robert Tchitnga and
• Thorsten M. Bernhardt

Beilstein J. Nanotechnol. 2011, 2, 618–627, doi:10.3762/bjnano.2.65

• intramolecular dynamics of the weakly perturbed molecule sitting on the Au surface, i.e., the dynamics in the transition-state region of photodissociation, which is intimately influenced by the detailed interaction with the surface. Clearly, further insight from first principles simulations on these systems

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach is both robust, accurate and can be easily deployed on computational grids in order to provide an

Septipyridines as conformationally controlled substitutes for inaccessible bis(terpyridine)-derived oligopyridines in two-dimensional self-assembly

• Daniel Caterbow,
• Daniela Künzel,
• Michael G. Mavros,
• Axel Groß,
• Katharina Landfester and
• Ulrich Ziener

Beilstein J. Nanotechnol. 2011, 2, 405–415, doi:10.3762/bjnano.2.46

• . The structures are investigated by scanning tunneling microscopy (STM) and a combination of force-field and first-principles electronic structure calculations. Keywords: oligopyridines; self-assembled monolayer; STM; Introduction Two-dimensional molecular self-assembly is a common approach to build

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• . Conclusions We have investigated the geometric and electronic structure of a Au/Mpy/Pd junction upon the adsorption of water by first principles electronic structure calculations based on density functional theory. An isolated water molecule on the palladium monolayer of the Au/Mpy/Pd junction forms a

Structural and magnetic properties of ternary Fe_1–xMn_xPt nanoalloys from first principles

• Markus E. Gruner and
• Peter Entel

Beilstein J. Nanotechnol. 2011, 2, 162–172, doi:10.3762/bjnano.2.20

• to 2.5 nm (561 atoms) have been explored systematically by means of large scale first principles calculations in the framework of density functional theory. For each composition several magnetic and structural configurations have been compared. Results: The concentration dependence of magnetization

• [30][31][32][33][34]. However, due to the complexity of the electronic interactions especially in magnetic materials, only parameter free first principles methods within the framework of density functional theory [35], which take into account materials properties on the electronic level, can be

• ligands in wet-chemical approaches [36][37]. Other authors suggest tackling the kinetics of the ordering processes and structure formation, e.g., by irradiation [38][39][40][41]. Both approaches are difficult to model on the basis of first principles calculations. Alternatively, one can try to increase

On the reticular construction concept of covalent organic frameworks

• Binit Lukose,
• Agnieszka Kuc,
• Johannes Frenzel and
• Thomas Heine

Beilstein J. Nanotechnol. 2010, 1, 60–70, doi:10.3762/bjnano.1.8

• have calculated the condensation energies of COF-1, COF-5, and COF-8 using first-principles DFT (see “Methods” for computational details) to support our results quantitatively. For simplicity we have used a finite structure instead of a bulk crystal. Their calculated Ec,b energies are 7.71, 1.49 and

• were computed along lines between high symmetry points of the Brillouin zone with 50 k-points each along each line. XRD patterns have been simulated using Mercury software [28][29]. We have also performed first-principles DFT calculations at the PBE [30] /DZP [31] level to support our results