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

• shown promising ZT values. All members of the Ir3Ge7 family crystallize in the cubic space group Im−3m and feature the M–M dumbbells inside the Archimedean antiprism of the non-transition-element atoms. The strong hybridization of the transition-metal d-orbitals with the p-orbitals of a non-transition

Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study

• Mudar A. Abdulsattar

Beilstein J. Nanotechnol. 2013, 4, 262–268, doi:10.3762/bjnano.4.28

• of Figure 1 an sp2 hybridization mode is expected [18]. As in the case of the first part of Figure 1, many of the present frequencies are very near to their analogous lines in diamond-like carbon surfaces and hydrocarbon molecular frequencies such as the lines 2850, 2875, 2920cm−1, etc. [18]. Some of

Micro- and nanoscale electrical characterization of large-area graphene transferred to functional substrates

• Gabriele Fisichella,
• Salvatore Di Franco,
• Patrick Fiorenza,
• Raffaella Lo Nigro,
• Fabrizio Roccaforte,
• Cristina Tudisco,
• Guido G. Condorelli,
• Nicolò Piluso,
• Noemi Spartà,
• Stella Lo Verso,
• Corrado Accardi,
• Cristina Tringali,
• Sebastiano Ravesi and
• Filippo Giannazzo

Beilstein J. Nanotechnol. 2013, 4, 234–242, doi:10.3762/bjnano.4.24

• and SiO2 and graphene and PEN. In fact, a van der Waals interaction occurs between graphene and SiO2, whereas it cannot be excluded that other kind of bonds occur locally between graphene and the polymeric substrate, leading to a partial sp3 hybridization of graphene C atoms and, hence, to a local

• different kind of interaction of graphene with SiO2 and PEN. While a van der Waals bond occurs between graphene and SiO2, other kind of bonds can be locally formed between graphene and the polymeric chains of PEN, leading to a partial sp3 hybridization of graphene and, hence, to a local modification of its

Functionalization of vertically aligned carbon nanotubes

• Eloise Van Hooijdonk,
• Carla Bittencourt,
• Rony Snyders and
• Jean-François Colomer

Beilstein J. Nanotechnol. 2013, 4, 129–152, doi:10.3762/bjnano.4.14

Pure hydrogen low-temperature plasma exposure of HOPG and graphene: Graphane formation?

• Baran Eren,
• Dorothée Hug,
• Laurent Marot,
• Rémy Pawlak,
• Marcin Kisiel,
• Roland Steiner,
• Dominik M. Zumbühl and
• Ernst Meyer

Beilstein J. Nanotechnol. 2012, 3, 852–859, doi:10.3762/bjnano.3.96

• diminished (Figure 1d, 3rd panel), where this partial suppression is due to flattening; however the contribution from the atomic rearrangement of the C atoms, which is possibly due to the C–H bonding, is still present. The shift of the σ peak positions towards sp3 hybridization supports this assumption

• atoms in honeycomb orientation, graphene (a), loses its sp2 hybridization upon hydrogenation from both sides resulting into its insulating derivative, graphane (b). This transformation may be achieved with a pure hydrogen LTP exposure, which results in a D/G height ratio of 4.5 in the Raman spectrum of

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

• octahedral ligand field. The higher energy peaks (C, D and E) are due to more delocalized states that have been attributed to the hybridization of O p with Ti sp. In the (Na,H)TiNT spectrum, peaks A and B have nearly the same energy positions as in anatase, reflecting the octahedral coordination of Ti sites

• merged into a single asymmetric peak. Peak E is slightly weaker than in anatase. Since the peaks C–E correspond to hybridization of O p with delocalized states, they are sensitive to the structural changes around the O sites, rather than around the Ti sites, as in the case of peaks A and B. The

• connectivity of the TiO6 octahedra in the electronic states. (Na,H)TiNTs have an average connectivity between that of SrTiO3 and anatase, with differences in the splitting of the Ti L3–eg line and O K-edge peaks ≈10 eV above threshold. These peaks correspond to the hybridization of O p with delocalized states

Focused electron beam induced deposition: A perspective

• Michael Huth,
• Fabrizio Porrati,
• Christian Schwalb,
• Marcel Winhold,
• Roland Sachser,
• Maja Dukic,
• Jonathan Adams and
• Georg Fantner

Beilstein J. Nanotechnol. 2012, 3, 597–619, doi:10.3762/bjnano.3.70

Models of the interaction of metal tips with insulating surfaces

• Thomas Trevethan,
• Matthew Watkins and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2012, 3, 329–335, doi:10.3762/bjnano.3.37

• ) with the surface ions at large tip–surface separations and the hybridization of tip and anion states at smaller separations. Therefore it is reasonable to expect that similar mechanisms should apply both to other ionic surfaces and to other metals. A more general understanding of the interaction of

• expected due to the similar Fermi energies of the two clusters. In the case of both tips, the origin of the charge transfer at close approach and the increased tip force above the anions is due to the hybridization of the d states in the tip apex atom with the p states in the surface anion. In each of the

• materials. The origin of the tip–sample interaction close to the surface is due to hybridization of the anion p states with the d states of the tip apex. This interaction mechanism does not give rise to contrast further from the surface (i.e., >4.5 Å); however, the force is still significantly greater above

Current-induced forces in mesoscopic systems: A scattering-matrix approach

• Niels Bode,
• Silvia Viola Kusminskiy,
• Reinhold Egger and
• Felix von Oppen

Beilstein J. Nanotechnol. 2012, 3, 144–162, doi:10.3762/bjnano.3.15

• dependence in the hybridization between the leads and the quantum dot, allowing more flexibility for modeling real systems. In the section “Microscopic derivation of the Langevin equation”, we introduce the theoretical model, and derive the equations of motion of the mechanical degrees of freedom starting

• advanced Green’s function ) at the end of the calculation by standard manipulations. The hybridization with the leads is taken into account through the self-energy [43] which is given in terms of the width functions Here we have defined Πα as a projection operator onto lead α and absorbed the square root

• factors of the density of states in the leads into the coupling matrix W for notational simplicity. Note that we allow W to depend on energy. (Compare with the wide-band limit discussed in [22], which employs an energy-independent hybridization Γ.) Dyson’s equation for the retarded Green’s function can

Surface functionalization of aluminosilicate nanotubes with organic molecules

• Wei Ma,
• Weng On Yah,
• Hideyuki Otsuka and
• Atsushi Takahara

Beilstein J. Nanotechnol. 2012, 3, 82–100, doi:10.3762/bjnano.3.10

• to P3HT and was ascribed to a larger amount of the P3HT/HT3P-imogolite aggregate. Upon hybridization, HT3P-imogolite greatly restricts the rotational motion of the P3HT backbone, such that it produces a much longer conjugation length than pure P3HT. Dynamic force microscopy (DFM) has proved to be a

• when assembled with electron-withdrawing HT3OP molecules. Further hybridization of HT3P assembled imogolite with P3HT, using a poor solvent, results in a P3HT/HT3P-imogolite nanofiber hybrid. UV–vis, DFM and GIWAXD studies showed that a P3HT nanofiber wrapping around the HT3P-imogolite nanotube causes

Transmission eigenvalue distributions in highly conductive molecular junctions

• Justin P. Bergfield,
• Joshua D. Barr and
• Charles A. Stafford

Beilstein J. Nanotechnol. 2012, 3, 40–51, doi:10.3762/bjnano.3.5

• (π-EFT), in which the form of the molecular Hamiltonian is derived from symmetry principles and electromagnetic theory (multipole expansion) [14]. The resulting formalism constitutes a state-of-the-art many-body theory that provides a realistic description of lead–molecule hybridization and van der

• schematically in black). As shown in [2], the hybridization contribution to the binding energy is which is roughly Tr{Γ(εF)}. Here μ is the chemical potential of the lead metal, is the N-particle molecular Hilbert space, and 0N is the ground state of the N-particle manifold of the neutral molecule. The

Towards multiple readout application of plasmonic arrays

• Dana Cialla,
• Karina Weber,
• René Böhme,
• Uwe Hübner,
• Henrik Schneidewind,
• Matthias Zeisberger,
• Roland Mattheis,
• Robert Möller and
• Jürgen Popp

Beilstein J. Nanotechnol. 2011, 2, 501–508, doi:10.3762/bjnano.2.54

• sequences during the hybridization process. Figure 1B highlights the different readout methods, utilizing the properties of the periodically patterned plasmonic arrays. The excitation of localized surface plasmon resonances (LSPR) at the metal dielectric interface induces a strong electromagnetic field with

• chips were thoroughly washed to remove all unbound capture DNA. Before the hybridization, the dye-labeled target DNA (50 nM Cy3.5-labeled sequence: Cy3.5-5'-CAT AGA ATC AAG GAG CAC ATG CTG AAA AAA-3') was suspended in 5× saline–sodium citrate (SSC) and 0.1% sodium dodecyl sulphate (SDS). Droplets of

Simulation of bonding effects in HRTEM images of light element materials

• Simon Kurasch,
• Jannik C. Meyer,
• Daniela Künzel,
• Axel Groß and
• Ute Kaiser

Beilstein J. Nanotechnol. 2011, 2, 394–404, doi:10.3762/bjnano.2.45

• analyze the difference in the charge density. In the difference images (panel c and h) the sp2 hybridization of the graphene lattice is clearly visible by the dark contrast between the carbon atoms meaning that the charge density of the bonded configuration is increased in this area. Interestingly, for

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

• . Figure 4 indicates furthermore that there is a hybridization between NMpy, Ow, and Pdb states (marked by the arrows in Figure 4) leading to three separated peaks localized at −4.46, −5.56, and −6.98 eV below Ef. As a further consequence, the Pdb LDOS close to the Fermi level is reduced, and the maximum

• bonds. The calculated patterns suggest a hybridization between the pz orbitals of NMpy and Ow, and the orbital of the Pdb atoms upon the formation of the NMpy–Pdb–O contact with z being the coordinate along the surface normal. However, the regions of the charge depletion are relatively localized in the

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

• as small as 3 nm if the bulk values of the anisotropy constant are assumed. Both materials owe their large magnetocrystalline anisotropy to the strong hybridization of the electronic states of the 3d and 5d elements [19]. In addition, the L10 order, which is defined by a layer-wise alternating

Structure, morphology, and magnetic properties of Fe nanoparticles deposited onto single-crystalline surfaces

• Armin Kleibert,
• Wolfgang Rosellen,
• Mathias Getzlaff and
• Joachim Bansmann

Beilstein J. Nanotechnol. 2011, 2, 47–56, doi:10.3762/bjnano.2.6

• their (110) or their (001) facets on the substrate with arbitrary azimuthal orientation (Figure 1e). The different contact interfaces may have a strong impact on the particle properties, e.g., due to hybridization effects, interface-induced strain or magnetic anisotropy contributions. The influence of