3D continuum phonon model for group-IV 2D materials

• Morten Willatzen,
• Lok C. Lew Yan Voon,
• Appala Naidu Gandi and
• Udo Schwingenschlögl

Beilstein J. Nanotechnol. 2017, 8, 1345–1356, doi:10.3762/bjnano.8.136

• calculations using the Vienna ab initio simulation package (VASP) [17] with a kinetic energy cut-off of 500 eV in the expansion of the electronic wave functions. Four C and six Mo and S valence electrons are considered. The generalized gradient approximation of the exchange–correlation potential in the Perdew

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

• Dario Rocca,
• Ali Abboud,
• Ganapathy Vaitheeswaran and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2017, 8, 1338–1344, doi:10.3762/bjnano.8.135

• . R. Rao Road, Gachibowli, Hyderabad - 500 046, India 10.3762/bjnano.8.135 Abstract Phosphorene has recently attracted significant interest for applications in electronics and optoelectronics. Inspired by this material an ab initio study was carried out on new two-dimensional binary materials with a

• experimentally [17][18]. Also, arsenene and antimonene [19], SiS [20], and SnS, SnSe, GeS, and GeSe [21][22] compounds with a crystal structure similar to the one of phosphorene were investigated by ab initio calculations. The reliability of ab initio calculations to predict and characterize new two dimensional

• monochalcogenides, some preliminary remarks on phosphorene are necessary. The band gap of phosphorene has been evaluated by different ab initio methods to be about 0.8 or 0.91 eV at the PBE level of theory [35][39], 1.61 eV at the HSE level of theory [35], and 2.0 eV at the GW level of theory [39]. In [8] a value

Atomic structure of Mg-based metallic glass investigated with neutron diffraction, reverse Monte Carlo modeling and electron microscopy

• Rafał Babilas,
• Dariusz Łukowiec and
• Laszlo Temleitner

Beilstein J. Nanotechnol. 2017, 8, 1174–1182, doi:10.3762/bjnano.8.119

• the ternary Mg–Cu–Y glasses. Gao et al. [11] performed ab initio molecular dynamics simulations of the structural evolution of a Mg65Cu25Y10 alloy from liquid to glass state. Moreover, Laws et al. [12] provided an analysis of the dynamic crystallization in Mg65Cu25Y10 bulk metallic glass using

• samples was characterized by high-energy X-ray and neutron diffraction as well as the EXAFS method. The obtained experimental data were fitted by RMC modeling. Also, Gao et al. [11] used ab initio molecular dynamics to describe the atomic structure of a Mg65Cu25Y10 alloy during transformation from the

Investigation of growth dynamics of carbon nanotubes

• Marianna V. Kharlamova

Beilstein J. Nanotechnol. 2017, 8, 826–856, doi:10.3762/bjnano.8.85

• carbon atoms was the growth rate-limiting process. The surface diffusion mechanism of the growth of carbon nanofibers and nanotubes on metallic catalysts was also revealed by theoretical methods [41][42][44]. In [44], Raty with co-authors reported ab initio molecular dynamics simulations of the formation

First examples of organosilica-based ionogels: synthesis and electrochemical behavior

• Andreas Taubert,
• Ruben Löbbicke,
• Barbara Kirchner and
• Fabrice Leroux

Beilstein J. Nanotechnol. 2017, 8, 736–751, doi:10.3762/bjnano.8.77

• refined by using CPEp and CPEs constant phase angle elements, which are related to the dielectric relaxation of the material and electrode phenomena, respectively. Their related impedance is expressed as CPEp = K−1(jω)−n and CPEs = Q−1(jω)−p (0 ≤ (n, p) ≤ 1). Computational methodology. The ab initio

Calculating free energies of organic molecules on insulating substrates

• Julian Gaberle,
• David Z. Gao and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2017, 8, 667–674, doi:10.3762/bjnano.8.71

• force fields are used since the computational cost associated with ab initio methods is too high. The LAMMPS code was used for all calculations [44] along with a combination of several classical force fields. A Buckingham potential was used to describe the interactions inside the KCl slab, as

• was 1024 elements and they were evolved for 1000 generations. In order to avoid over-fitting of the potential, high-energy configurations obtained from ab initio DFT were included in the dataset. In each generation 5% of the population was randomly mutated in order to reduce artificial convergence

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

• , some nearest-neighbor tight-binding [27][28] and semiclassical electromagnetic [29][30] approaches have been able to characterize the intraband mode, being generally excited by a THz electromagnetic field pulse. Very recently, an ab initio analysis has elucidated the role of both intraband and

• synthetized on Au(111) [60]. Then, our ab initio analysis can be of help in interpreting plasmon measurements on currently synthetized GNR-structures. Chirality seems to be a major point for the design of GNR-based plasmonic devices. One or two plasmon modes can be exploited, depending on the shape of the GNR

• energy shifts larger than 0.4 eV [31]. However, such doping values seem to be impractical for current GNR applications. Conclusion We have presented a full ab initio modeling, based on ground-state local density calculations, followed by linear response theory, within the RPA, to explore the tunability

Dynamic of cold-atom tips in anharmonic potentials

• Tobias Menold,
• Peter Federsel,
• Carola Rogulj,
• Hendrik Hölscher,
• József Fortágh and
• Andreas Günther

Beilstein J. Nanotechnol. 2016, 7, 1543–1555, doi:10.3762/bjnano.7.148

• [51] and is used here to verify the experimentally measured microwave response. The blue lines in Figure 7 show the results of this ab initio theoretical calculation as expected for our experimental parameters. They show excellent agreement with the measurements. Oscillating cold-atom tip Knowing the

Modelling of ‘sub-atomic’ contrast resulting from back-bonding on Si(111)-7×7

• Adam Sweetman,
• Samuel P. Jarvis and
• Mohammad A. Rashid

Beilstein J. Nanotechnol. 2016, 7, 937–945, doi:10.3762/bjnano.7.85

• interpretation of features of this type requires full ab-initio modelling of the combined tip–sample system, with full consideration of the combined charge density, and the relaxation of the atomic positions, in the tip–sample junction. Left column: Experimental constant height Δf images at decreasing tip–sample

Coupled molecular and cantilever dynamics model for frequency-modulated atomic force microscopy

• Michael Klocke and
• Dietrich E. Wolf

Beilstein J. Nanotechnol. 2016, 7, 708–720, doi:10.3762/bjnano.7.63

• these models use ab initio molecular dynamics or DFT methods [2][18][19], which represent the material properties most reliably. Their computational demand is very high, though, so that the force between tip and sample surface is usually calculated for a quasistatic tip. Molecular dynamics (MD

First-principles study of the structure of water layers on flat and stepped Pb electrodes

• Xiaohang Lin,
• Ferdinand Evers and
• Axel Groß

Beilstein J. Nanotechnol. 2016, 7, 533–543, doi:10.3762/bjnano.7.47

• structure at a coverage of 1 due to the larger lattice constant of Pb. At stepped Pb surfaces, the water layers are pinned at the step edge and form a complex network consisting of rectangles, pentagons and hexagons. The thermal stability of the water layers has been studied by using ab initio molecular

• temperatures were addressed using ab initio molecular dynamics (AIMD) simulations [16] yielding good agreement with the experiment [17], and the influence of the presence of ions in aqueous electrolytes on the transport properties of atomic junctions was assessed [18] taking into account an appropriate

• surfaces. Theoretical Methods Periodic DFT calculations have been performed employing the Vienna ab initio simulation package (VASP) [41][42] within the generalized gradient approximation (GGA) to describe the exchange–correlation effects, using the Perdew, Burke and Ernzerhof (PBE) exchange–correlation

Charge and heat transport in soft nanosystems in the presence of time-dependent perturbations

• Alberto Nocera,
• Carmine Antonio Perroni,
• Vincenzo Marigliano Ramaglia and
• Vittorio Cataudella

Beilstein J. Nanotechnol. 2016, 7, 439–464, doi:10.3762/bjnano.7.39

• the fluctuation–dissipation relation at the equilibrium, and they include the semiclassical corrections fundamental to treat the out-of-equilibrium regime. Of course, the Ehrenfest dynamics can be combined in a simpler way with ab initio calculations [75] of the electronic and/or vibrational systems

Invariance of molecular charge transport upon changes of extended molecule size and several related issues

• Ioan Bâldea

Beilstein J. Nanotechnol. 2016, 7, 418–431, doi:10.3762/bjnano.7.37

• cannot be expected from elaborate ab initio many-body approaches (combined with WBL methods) even at (nowadays) numerically completely prohibitive molecular sizes (Figure 5 and Figure 6). Conclusion The results reported in the present paper can be summarized as follows: (i) The independence on the size

Rigid multipodal platforms for metal surfaces

• Michal Valášek,
• Marcin Lindner and
• Marcel Mayor

Beilstein J. Nanotechnol. 2016, 7, 374–405, doi:10.3762/bjnano.7.34

• −6G0, Figure 14c,d) [126]. Ab initio charge-transport calculations through the molecular junction based on pyridine-terminated tripodal platforms 34 fully matched with the experimental results and revealed that the electron-deficient π* orbitals of the pyridine anchor subunits directly interact with

Synthesis and applications of carbon nanomaterials for energy generation and storage

• Marco Notarianni,
• Jinzhang Liu,
• Kristy Vernon and
• Nunzio Motta

Beilstein J. Nanotechnol. 2016, 7, 149–196, doi:10.3762/bjnano.7.17

Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters

• Elvis C. M. Ting,
• Tatiana Popa and
• Irina Paci

Beilstein J. Nanotechnol. 2016, 7, 53–61, doi:10.3762/bjnano.7.6

• initial (user input) configuration. This limitation can be particularly problematic in cases where there is an overwhelming contributor to the potential energy surface such as in the case of molecule–surface interactions [70]. An elegant workaround is to use thermal energy as provided by an ab initio

Calculations of helium separation via uniform pores of stanene-based membranes

• Guoping Gao,
• Yan Jiao,
• Yalong Jiao,
• Fengxian Ma,
• Liangzhi Kou and
• Aijun Du

Beilstein J. Nanotechnol. 2015, 6, 2470–2476, doi:10.3762/bjnano.6.256

• . Most interestingly, the 2D Sn-based materials can be further strain-engineered to achieve improved He separation performance by taking both diffusion and selectivity into account. Computational Method Density functional theory (DFT) calculations were carried out using the Vienna ab initio simulation

Vibration-mediated Kondo transport in molecular junctions: conductance evolution during mechanical stretching

• David Rakhmilevitch and
• Oren Tal

Beilstein J. Nanotechnol. 2015, 6, 2417–2422, doi:10.3762/bjnano.6.249

• ascribed to metal–molecule bond rupture. This process can also lead to lower Kondo transport by reducing the coupling of the relevant molecular orbitals to at least one of the electrodes [12]. Former ab initio calculations found a good coupling between a certain vibration mode that shows non-monotonic

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

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

• 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

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

• expressions are well known in the literature [10][12][19][25] and can/have been applied to cases with multiple electronic levels, finite temperatures, and/or external damping (whose magnitude can be even assessed from ab-initio calculations [33]). In particular, all the relevant quantities for the multilevel

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

• electrostatic gating etc. Our interpolation scheme can easily be implemented in already existing code. We provide a sample MatLAB code (Supporting Information File 1) that can read and interpolate data obtained from TranSiesta and TBTrans [2], which are built on-top of the ab initio software package Siesta [17

Alternative types of molecule-decorated atomic chains in Au–CO–Au single-molecule junctions

• Zoltán Balogh,
• Péter Makk and
• András Halbritter

Beilstein J. Nanotechnol. 2015, 6, 1369–1376, doi:10.3762/bjnano.6.141

• to the ab initio simulations in [29][30]. The conductance of the second molecular peak (M2) coincides with the calculated conductance of a bridge-like molecular configuration (0.6–0.7G0), where the CO molecule sits between two neighboring Au chain atoms in a perpendicular direction with respect to

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

• establishment of ab initio approaches to quantum transport. The DFT-Landauer framework is one of the most popular. It has proven successful in calculating zero-bias conductances in good agreement with the experiment in some systems such as the hydrogen molecule between platinum wires [13]. In other systems

• model [18][19][20][21] or ab initio GW corrections [22][23], arising a yet-to-be solved controversy [24][25][26][27][28][29][30][31][32]. In addition to calculations and measurements, a physical interpretation of the conductance is needed. In the end, a complete picture of the mechanisms governing

• organized as follows: The first section introduces quantum transport ab initio theory, together with the definitions of all the relevant quantities and the two traditional methods to identify MOs and PDOS. In the second and third sections, we present the results for the BDA and BDT molecular junctions

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

• mechanisms between conjugated polymers and carbon nanotubes blended at various concentrations is not yet established [14]. Poly(paraphenylene vinylene) (PPV) constitutes an excellent model system for ab initio calculations and photophysical experiments since it exhibits both highly efficient emission in the