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

• molecule. We use the SIESTA [42] implementation of the density functional theory (DFT) with a van der Waals density functional [43][44] and extended and corrected double-zeta-polarised basis sets of the pseudoatomic orbitals. The geometries were optimised by relaxing the atomic forces to less than 20 meV/Å

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

• Anu Baby,
• He Lin,
• Gian Paolo Brivio,
• Luca Floreano and
• Guido Fratesi

Beilstein J. Nanotechnol. 2015, 6, 2242–2251, doi:10.3762/bjnano.6.230

• splitting of the sigma resonances measured along the two in-plane molecular axes. Keywords: aluminum; density functional theory (DFT); near-edge X-ray absorption fine structure (NEXAFS); pentacene; X-ray photoelectron spectroscopy (XPS); Introduction Pentacene has been studied extensively as it is a

• experimental investigations, while the previous ab initio theoretical studies [13][14] on this system were missing long-range van der Waals (vdW) corrections. Simeoni and Picozzi reported a numerical investigation of pentacene on Al(001) by density functional theory (DFT) with the local density approximation

Selective porous gates made from colloidal silica nanoparticles

• Roberto Nisticò,
• Paola Avetta,
• Paola Calza,
• Debora Fabbri,
• Giuliana Magnacca and
• Dominique Scalarone

Beilstein J. Nanotechnol. 2015, 6, 2105–2112, doi:10.3762/bjnano.6.215

• functional theory (DFT) model for slit pores with low regularization was applied on the adsorption branch of the isotherm in order to examine simultaneously both micro- and mesoporosity of samples. The analyses were performed on powdery samples (ca. 100 mg) outgassed for several hours at 300 °C in vacuo

• for secondary electrons collection and EDS probe for elemental analyses. N2 adsorption-desorption experiments were carried out by means of ASAP 2020 instrument (Micromeritics) in order to determine specific surface area (BET model) [44] and porosity (DFT method) [27][45] of samples. The density

Controlled switching of single-molecule junctions by mechanical motion of a phenyl ring

• Yuya Kitaguchi,
• Satoru Habuka,
• Hiroshi Okuyama,
• Shinichiro Hatta,
• Tetsuya Aruga,
• Thomas Frederiksen,
• Magnus Paulsson and
• Hiromu Ueba

Beilstein J. Nanotechnol. 2015, 6, 2088–2095, doi:10.3762/bjnano.6.213

• accessibility, we propose that phenyl rings are promising components in mechanical molecular devices. Keywords: density functional theory; phenyl rings; quantum transport simulations; scanning tunneling microscopy; single-molecule switches; Introduction Atomic-scale switches are key device components in

• and can successfully lift up the molecules. The computational approach was detailed in [12]. Briefly, we used Kohn–Sham density functional theory (DFT) implemented in VASP [15][16] to obtain the atomic structure and total energy using the optPBE-vdW [17] exchange-correlation functional. Electron

Large-voltage behavior of charge transport characteristics in nanosystems with weak electron–vibration coupling

• Tomáš Novotný and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2015, 6, 1853–1859, doi:10.3762/bjnano.6.188

• IETS signals usually proceeds via combination of ab initio structural density functional theory (DFT) calculations determining the parameters of an effective electron–vibrational Hamiltonian with the non-equilibrium Green’s functions (NEGF) evaluation of the IETS features [10]. It had turned out that

• − μR. Tunnel coupling densities are assumed to be energy-independent and read It should be noticed that this effective tight-binding Hamiltonian implicitly contains the effects of the electron–electron Coulomb interaction via the Hamiltonian parameters derived from the mean-field or density-functional

• theory treatment of the system—for a general strategy see [10]. Since the method is aimed at treatment of “open” central regions (large electronic coupling to the leads quantified by Γ’s), there are expected no strong correlation effects associated with the local Coulomb interaction which would have to

Metal hydrides: an innovative and challenging conversion reaction anode for lithium-ion batteries

• Luc Aymard,
• Yassine Oumellal and
• Jean-Pierre Bonnet

Beilstein J. Nanotechnol. 2015, 6, 1821–1839, doi:10.3762/bjnano.6.186

• search for the existence of new stable hydrides in the Mg–Li–H system was also addressed by several groups through density functional theory approach (DFT) [74][75]. Ternary hydrides in the system Li–Mg–H, such as Li2MgH4 and LiMgH3, are insulators dominated by ionic bonds. Their preparation from Li, Mg

Atomic scale interface design and characterisation

• Carla Bittencourt,
• Chris Ewels and
• Arkady V. Krasheninnikov

Beilstein J. Nanotechnol. 2015, 6, 1708–1711, doi:10.3762/bjnano.6.174

• density-functional theory (DFT) approaches. In addition, using DFT-based molecular dynamics, the manipulation of nanostructures by SPM tools and the changes made to the system by the characterization tools, e.g., the production of defects under electron irradiation and their evolution over time, can be

Simple and efficient way of speeding up transmission calculations with k-point sampling

• Jesper Toft Falkenberg and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2015, 6, 1603–1608, doi:10.3762/bjnano.6.164

• ” first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained. Keywords: density functional theory; electronic conductance; interpolation; post

• -processing; shortest-path; Introduction Calculations of electronic conductance based on first principle methods such as density functional theory (DFT) provide a valuable tool in order to gain insights into electronic transport in nano-conductors and comparison to experiments without employing fitting

Electrical properties and mechanical stability of anchoring groups for single-molecule electronics

• Riccardo Frisenda,
• Simge Tarkuç,
• Elena Galán,
• Mickael L. Perrin,
• Rienk Eelkema,
• Ferdinand C. Grozema and
• Herre S. J. van der Zant

Beilstein J. Nanotechnol. 2015, 6, 1558–1567, doi:10.3762/bjnano.6.159

• of such conductance-time breaking traces. Theoretical calculations. Electronic ground state properties are calculated using density functional theory (DFT) as implemented in the ADF package [38][39], using the GGA-PBE functional [40], and the triple-ζ plus polarization (TZP) basis set. The zeroth

• electronic coupling to the electrodes, together with better level alignment than the other three groups. An analysis of the mechanical stability, recording the lifetime in a self-breaking method, shows that Py and SAc yield the most stable junctions while SMe form short-lived junctions. Density functional

• theory combined with non-equlibrium Green’s function calculations help in elucidating the experimental findings. Keywords: anchoring groups; coherent transport; current–voltage; molecular electronics; single molecule; Introduction Molecular-scale electronics is a field that in recent years experienced

Possibilities and limitations of advanced transmission electron microscopy for carbon-based nanomaterials

• Xiaoxing Ke,
• Carla Bittencourt and
• Gustaaf Van Tendeloo

Beilstein J. Nanotechnol. 2015, 6, 1541–1557, doi:10.3762/bjnano.6.158

• Figure 3a [33]. More recent studies using molecular dynamics simulations based on tight-binding density functional theory [32] and first principle calculations [34] have agreed on a Td of 23 eV and 22 eV, respectively, corresponding to an accelerating voltage of about 110 kV using Equation 2. However

Electron and heat transport in porphyrin-based single-molecule transistors with electro-burnt graphene electrodes

• Hatef Sadeghi,
• Sara Sangtarash and
• Colin J. Lambert

Beilstein J. Nanotechnol. 2015, 6, 1413–1420, doi:10.3762/bjnano.6.146

• graphene electrodes (EBG) using the nonequilibrium Green’s function method and density functional theory. The porphyrin-based molecule is bound to the EBG electrodes by planar aromatic anchor groups. Due to the efficient π–π overlap between the anchor groups and graphene and the location of frontier

• gating as a result of the reduced screening. Here, we study the charge and thermal transport characteristics through a porphyrin single-molecule transistor with electro-burnt graphene electrodes using the nonequilibrium Green’s function method and density functional theory. First we discuss the

• interactions. The central porphyrin is also connected to two side groups, which stabilize the molecule within the junction. We first use density functional theory (DFT) to study the electronic structure of the PM. To characterize the gas phase molecule, the isolated PM shown in Figure 1a is relaxed to reach

Surface excitations in the modelling of electron transport for electron-beam-induced deposition experiments

• Francesc Salvat-Pujol,
• Roser Valentí and
• Wolfgang S. Werner

Beilstein J. Nanotechnol. 2015, 6, 1260–1267, doi:10.3762/bjnano.6.129

• obtained experimentally [33] or from theoretical calculations, e.g., via density-functional theory calculations [33][34][35]. An ω-dependent dielectric function is sufficient to describe the response of the medium to a spatially homogeneous perturbation, such as that of an incoming photon. However, for

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

• Tonatiuh Rangel,
• Gian-Marco Rignanese and
• Valerio Olevano

Beilstein J. Nanotechnol. 2015, 6, 1247–1259, doi:10.3762/bjnano.6.128

• established frameworks [5][6] like the Kubo–Greenwood [7][8] or the Landauer [9] formalisms, or the non-equilibrium Green’s function theory [10][11][12]. In the last two decades, the combination of these formalisms with density functional theory (DFT) or many-body perturbation (MBPT) theory allowed for 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

• photoexcitation techniques and density functional theory. Charge separation is confirmed experimentally by rapid quenching of PPV photoluminescence and changes in photocurrent starting at relatively low concentrations of SWNT. Calculations predict strong electronic interaction between the polymer and the SWNT

• density functional theory (DFT) calculations of coupling effects between the polymer and both species of SWNTs. Combined experimental results and first-principles calculations provide evidence that significant electronic interaction can take place between PPV chains and semiconducting SWNTs while metallic

Electrocatalysis on the nm scale

• R. Jürgen Behm

Beilstein J. Nanotechnol. 2015, 6, 1008–1009, doi:10.3762/bjnano.6.103

• developed to a stage where a reliable description of complex surface structures and surface processes (at the solid–gas interface) is possible based on first-principles electronic structure theory (in particular, (periodic) density functional theory (DFT)), but it is also increasingly developing new

Multiscale modeling of lithium ion batteries: thermal aspects

• Arnulf Latz and
• Jochen Zausch

Beilstein J. Nanotechnol. 2015, 6, 987–1007, doi:10.3762/bjnano.6.102

• dependency on composition or atomistic structure is the starting point for a rational design of energy storage materials [3]. Density functional theory with all its approximations [4][5] if combined with statistical mechanics methods is in this context the most successful method to simulate material

• . Even if information about energy barriers and reaction rates can be obtained from density functional theory for the system under investigation, additional modeling steps are necessary to obtain the relevant parameters for the kinetic models used in mesoscopic reaction–transport theories [53][54

Graphene on SiC(0001) inspected by dynamic atomic force microscopy at room temperature

• Mykola Telychko,
• Jan Berger,
• Zsolt Majzik,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2015, 6, 901–906, doi:10.3762/bjnano.6.93

• sample. KPFM parabola was measured by sweeping the bias voltage and measuring the Δf value [24]. In order to estimate the SLG corrugation we carried out large scale total energy density functional theory (DFT) calculations. We used local-orbital FIREBALL code [25][26]. FIREBALL uses an optimized [27

A simple approach to the synthesis of Cu_1.8S dendrites with thiamine hydrochloride as a sulfur source and structure-directing agent

• Xiaoliang Yan,
• Sha Li,
• Yun-xiang Pan,
• Zhi Yang and
• Xuguang Liu

Beilstein J. Nanotechnol. 2015, 6, 881–885, doi:10.3762/bjnano.6.90

• high pressure, the complexes decompose and Cu1.8S nuclei are produced, as described by Equation 1: To give a detailed description of the complex, we performed density functional theory (DFT) calculations with a cluster model. In this cluster model, two Cu atoms were added to C12H17ClN4OS·HCl to

Statistics of work and orthogonality catastrophe in discrete level systems: an application to fullerene molecules and ultra-cold trapped Fermi gases

• Antonello Sindona,
• Michele Pisarra,
• Mario Gravina,
• Cristian Vacacela Gomez,
• Pierfrancesco Riccardi,
• Giovanni Falcone and
• Francesco Plastina

Beilstein J. Nanotechnol. 2015, 6, 755–766, doi:10.3762/bjnano.6.78

• to compute the work distribution (Section 1), based on the knowledge of the initial ground state and the low-lying final perturbed states of the systems (Section 2). To treat the fullerene molecule, we use density-functional theory (DFT) and simulate the sudden creation of a core state, by replacing

Chains of carbon atoms: A vision or a new nanomaterial?

• Florian Banhart

Beilstein J. Nanotechnol. 2015, 6, 559–569, doi:10.3762/bjnano.6.58

• density functional theory (DFT) occurred, leading to the application of more sophisticated and, accordingly, more computationally intensive techniques of simulation. While DFT gave correct calculations of lattice constants and energies, the bandgaps have been considerably underestimated. Many-body

In situ scanning tunneling microscopy study of Ca-modified rutile TiO₂(110) in bulk water

• Giulia Serrano,
• Beatrice Bonanni,
• Tomasz Kosmala,
• Marco Di Giovannantonio,
• Ulrike Diebold,
• Klaus Wandelt and
• Claudio Goletti

Beilstein J. Nanotechnol. 2015, 6, 438–443, doi:10.3762/bjnano.6.44

• ) surface. Recently, density functional theory (DFT) calculations have shown that, among the possible sites originally proposed on the basis of STM investigations [1], bridging oxygen (BO) atoms and in-plane oxygen (IO) atoms represent minima in the potential energy surface, thus providing more stable sites

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

• -principles calculations, is a powerful tool for the analysis and prediction of the shapes of nanoparticles and tailor the properties of shape-inducing species. Keywords: density functional theory (DFT); hydrogen storage; multi-scale simulations; nanoparticles; surface energies; surfactants; Wulff

Carrier multiplication in silicon nanocrystals: ab initio results

• Ivan Marri,
• Marco Govoni and
• Stefano Ossicini

Beilstein J. Nanotechnol. 2015, 6, 343–352, doi:10.3762/bjnano.6.33

• CM effects in systems of isolated and interacting Si-NCs. Structural and electronic properties are calculated within the density functional theory (DFT) using the local density approximation, as implemented in the QuantumESPRESSO package [37]. Energy levels are determined by considering a

Synthesis of boron nitride nanotubes and their applications

• Saban Kalay,
• Zehra Yilmaz,
• Ozlem Sen,
• Melis Emanet,
• Emine Kazanc and
• Mustafa Çulha

Beilstein J. Nanotechnol. 2015, 6, 84–102, doi:10.3762/bjnano.6.9

• atom. The Al atom induced a protrusion out of the plane of the BNNT and a distortion occurred at the doping site to relieve the stress. Density functional theory was performed to observe the absorption of cis-Pt and neda-Pt on pristine and Al-doped BNNTs. The results indicated that the chlorine atom of

SERS and DFT study of copper surfaces coated with corrosion inhibitor

• Maurizio Muniz-Miranda,
• Francesco Muniz-Miranda and
• Stefano Caporali

Beilstein J. Nanotechnol. 2014, 5, 2489–2497, doi:10.3762/bjnano.5.258

• anticorrosive thin film, the SERS spectra were interpreted with the aid of theoretical calculations based on the density functional theory (DFT) approach. Keywords: copper corrosion; DFT; inhibitor film; 1,2,4-triazole; SERS; Introduction Copper has a long history in a variety of industrial uses due to its

• surfaces are interpreted with the aid of density functional theory (DFT) calculations, which were able to provide useful information on the adsorption of different ligands on metal surfaces, including corrosion inhibitors [12][13][14][15]. Combining spectroscopic and theoretical results leads to the