Nonequilibrium Kondo effect in a graphene-coupled quantum dot in the presence of a magnetic field

• Levente Máthé and
• Ioan Grosu

Beilstein J. Nanotechnol. 2020, 11, 225–239, doi:10.3762/bjnano.11.17

• impurity have been explored via density functional calculations [63][64]. In several studies, the Kondo effect in graphene is treated within the framework of magnetic impurities with massless Dirac fermions via a pseudogap Anderson model [41][42][43][44][45][65][66]. Dell’Anna showed that in graphene

Comprehensive investigation of the electronic excitation of W(CO)₆ by photoabsorption and theoretical analysis in the energy region from 3.9 to 10.8 eV

• Mónica Mendes,
• Khrystyna Regeta,
• Filipe Ferreira da Silva,
• Nykola C. Jones,
• Søren Vrønning Hoffmann,
• Gustavo García,
• Chantal Daniel and
• Paulo Limão-Vieira

Beilstein J. Nanotechnol. 2017, 8, 2208–2218, doi:10.3762/bjnano.8.220

• density functional calculations (TDDFT) on the low-lying excited sates of tungsten hexacarbonyl, W(CO)6. The higher resolution obtained reveals previously unresolved spectral features of W(CO)6. The spectrum shows two higher-energy bands (in the energy ranges of 7.22–8.12 eV and 8.15–9.05 eV), one of them

Two-dimensional carbon-based nanocomposites for photocatalytic energy generation and environmental remediation applications

• Suneel Kumar,
• Ashish Kumar,
• Ashish Bahuguna,
• Vipul Sharma and
• Venkata Krishnan

Beilstein J. Nanotechnol. 2017, 8, 1571–1600, doi:10.3762/bjnano.8.159

• demonstrated by Du et al. [129] on graphene–titania hybrid nanocomposites and explained as the interfacial charge transfer by using density functional calculations. They demonstrated the formation of a charge transfer complex at the interface of graphene and titania due to the work function difference of both

Deposition of exchange-coupled dinickel complexes on gold substrates utilizing ambidentate mercapto-carboxylato ligands

• Martin Börner,
• Laura Blömer,
• Marcus Kischel,
• Peter Richter,
• Georgeta Salvan,
• Dietrich R. T. Zahn,
• Pablo F. Siles,
• Maria E. N. Fuentes,
• Carlos C. B. Bufon,
• Daniel Grimm,
• Oliver G. Schmidt,
• Daniel Breite,
• Bernd Abel and
• Berthold Kersting

Beilstein J. Nanotechnol. 2017, 8, 1375–1387, doi:10.3762/bjnano.8.139

• value for the magnetic coupling in 7 and 8. The experimental J-values agree also reasonably well with those obtained by broken symmetry density functional calculations for exchange interactions (J = +26 cm−1 for 7; J = +27 cm−1 for 8). In order to evaluate the coupling through the thiophenolato and

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

• Cristian Vacacela Gomez,
• Michele Pisarra,
• Mario Gravina and
• Antonello Sindona

Beilstein J. Nanotechnol. 2017, 8, 172–182, doi:10.3762/bjnano.8.18

• electron–electron interaction, to calculate the dielectric properties, and hence the plasmon structure, of the systems. DFT method Density-functional calculations are performed using the plane-wave (PW) basis-set [32], i.e., the normalized space functions , which depend on the wave-vectors k of the first

Negative differential electrical resistance of a rotational organic nanomotor

• Hatef Sadeghi,
• Sara Sangtarash,
• Qusiy Al-Galiby,
• Rachel Sparks,
• Steven Bailey and
• Colin J. Lambert

Beilstein J. Nanotechnol. 2015, 6, 2332–2337, doi:10.3762/bjnano.6.240

• pendant moiety anchored to an organic backbone between two C60 fullerenes, which in turn are connected to gold electrodes. Ab initio density functional calculations are used to demonstrate that an electric field induces rotation of the pendant group, leading to a nonlinear current–voltage relation. The

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches

• Florian Massuyeau,
• Jany Wéry,
• Jean-Luc Duvail,
• Serge Lefrant,
• Abu Yaya,
• Chris Ewels and
• Eric Faulques

Beilstein J. Nanotechnol. 2015, 6, 1138–1144, doi:10.3762/bjnano.6.115

• required to produce mobile charge carriers in the tubes. This assumption is valid assuming that the Fermi level of the semiconducting tubes remains within their band gap, i.e., that there is no charge-transfer doping from the surrounding environment. Through density functional calculations we explore below

Nanoparticle shapes by using Wulff constructions and first-principles calculations

• Georgios D. Barmparis,
• Zbigniew Lodziana,
• Nuria Lopez and
• Ioannis N. Remediakis

Beilstein J. Nanotechnol. 2015, 6, 361–368, doi:10.3762/bjnano.6.35

• ammonia-synthesis catalyst from first principles [47][48][49]. Density functional calculations were used to obtain accurate surface energies for several faces of hcp Ru. These values were used in a standard Wulff-construction software to create the polyhedron that corresponded to the equilibrium shape. In

Neutral and charged boron-doped fullerenes for CO₂ adsorption

• Suchitra W. de Silva,
• Aijun Du,
• Wijitha Senadeera and
• Yuantong Gu

Beilstein J. Nanotechnol. 2014, 5, 413–418, doi:10.3762/bjnano.5.49

• to reduce the global emissions of greenhouse gases. It is crucial to find suitable materials to achieve an efficient CO2 capture. Here we report our study of CO2 adsorption on boron-doped C60 fullerene in the neutral state and in the 1e−-charged state. We use first principle density functional

• calculations to simulate the CO2 adsorption. The results show that CO2 can form weak interactions with the BC59 cage in its neutral state and the interactions can be enhanced significantly by introducing an extra electron to the system. Keywords: adsorption; boron doping; CO2 capture; density functional

Synthesis and thermoelectric properties of Re₃As_6.6In_0.4 with Ir₃Ge₇ crystal structure

• Valeriy Y. Verchenko,
• Anton S. Vasiliev,
• Alexander A. Tsirlin,
• Vladimir A. Kulbachinskii,
• Vladimir G. Kytin and
• Andrei V. Shevelkov

Beilstein J. Nanotechnol. 2013, 4, 446–452, doi:10.3762/bjnano.4.52

• , and the atomic parameters are shown in Table 2. Selected interatomic distances are listed in Table 3. Electronic-structure calculations The FPLO (full potential local orbitals) code was utilized for the electronic-structure calculations [16]. FPLO performs density functional calculations with the

Towards atomic resolution in sodium titanate nanotubes using near-edge X-ray-absorption fine-structure spectromicroscopy combined with multichannel multiple-scattering calculations

• Carla Bittencourt,
• Peter Krüger,
• Maureen J. Lagos,
• Xiaoxing Ke,
• Gustaaf Van Tendeloo,
• Chris Ewels,
• Polona Umek and
• Peter Guttmann

Beilstein J. Nanotechnol. 2012, 3, 789–797, doi:10.3762/bjnano.3.88

• we now turn to the simulations. In Figure 5 the O K-edge spectra are compared with density functional calculations performed in the local density approximation with the Vienna ab initio package [43][44]. As for the Ti L23-edge, the structural model “H(1,3)” for H2TiO3 of [23] is used for the (Na,H

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

• 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

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

• is dominated by O–Pd bonds. Keywords: density functional calculations; self-assembled monolayers; water adsorption; Introduction Recently, an elegant electrochemical method for the metalization of molecular layers assembled on surfaces has been established [1]. Within the procedure, a solution