Au₅₅, a stable glassy cluster: results of ab initio calculations

• Dieter Vollath,
• David Holec and
• Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

• theoretically. However, up to now, the results of these studies are still inconsistent. Consequently, we have carried out the present ab initio study of the Au55 cluster, using up-to-date computational concepts, in order to clarify these issues. Our calculations have confirmed the experimental result that the

• are only sparse experimental results. The Au55 cluster is an exception, since this cluster, consisting of a magic number of atoms, is very stable. Consequently, some experimental data are available for comparison with predictions obtained by ab initio calculations. There are a few “magic” numbers

• means of molecular dynamics or ab initio modeling. These studies resulted in puzzling and often contradictory conclusions regarding the nanoparticle structure: crystalline vs non-crystalline, icosahedral vs cuboctahedral or even unspecific shapes. Doye and Wales [16] described their resulting Au55

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

• -adsorbed W(CO)6 molecules have shown contaminations by C and O due to incomplete ligand desorption yielding tungsten oxide and an enhanced degree of tungsten oxidation from the presence of co-adsorbed water. These contaminations are then incorporated into the carbonaceous matrix. Recently, we note ab

• initio molecular dynamics simulations of focused electron beam induced deposition (FEBID) precursor molecules adsorbed on fully and partially hydroxylated SiO2 surfaces [24]. Electron-induced reactions in FEBID processes are initiated by low-energy secondary electrons rather than the high-energy primary

Adsorbate-driven cooling of carbene-based molecular junctions

• Giuseppe Foti and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 2060–2068, doi:10.3762/bjnano.8.206

• notation for the parameter J. This value of J falls in the range of previous ab initio calculations [37][40] and ensures at the same time a relatively low effective temperature [40] of the junction even at high bias (1.2 V). A stronger damping parameter would dominate over the electronic contributions

Intercalation of Si between MoS₂ layers

• Rik van Bremen,
• Qirong Yao,
• Soumya Banerjee,
• Deniz Cakir,
• Nuri Oncel and
• Harold J. W. Zandvliet

Beilstein J. Nanotechnol. 2017, 8, 1952–1960, doi:10.3762/bjnano.8.196

• DFT as implemented in the Vienna ab initio simulation package (VASP) [37]. The exchange–correlation interactions are treated using the generalized gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) formulation [38]. The plane waves are expanded with an energy cut of 400 eV. Since the

Coexistence of strongly buckled germanene phases on Al(111)

• Weimin Wang and
• Roger I. G. Uhrberg

Beilstein J. Nanotechnol. 2017, 8, 1946–1951, doi:10.3762/bjnano.8.195

• functional of Perdew, Burke and Ernzerhof (PBE) and the projector augmented wave (PAW) method Vienna ab initio simulation package (VASP) code [16]. The energy cutoff of the plane-wave basis set was 465 eV, and the k-point mesh was (4×4×1) for both cases. All atoms were relaxed until the average force was

Spin-dependent transport and functional design in organic ferromagnetic devices

• Guichao Hu,
• Shijie Xie,
• Chuankui Wang and
• Carsten Timm

Beilstein J. Nanotechnol. 2017, 8, 1919–1931, doi:10.3762/bjnano.8.192

• ]. The above proposed prototype of a molecular spin diode has been supported by ab initio calculations. Zhu et al. [63] have studied a biradical (5-bromo-2,4-dimethoxy-1,3-phenylene)bis(N-tert-butylnitroxide) molecule connected to two gold electrodes. The molecule is magnetic and spatially asymmetric

• atoms, which will modify the spin states of both the molecules and the metal atoms close to the interface. Ab initio tools will be useful in determining the details. In spite of this, we hope that the works discussed in this contribution deepen our understanding of the electron transport through OFs

Structural model of silicene-like nanoribbons on a Pb-reconstructed Si(111) surface

• Agnieszka Stępniak-Dybala and
• Mariusz Krawiec

Beilstein J. Nanotechnol. 2017, 8, 1836–1843, doi:10.3762/bjnano.8.185

• around 400 K for 5 min. Density functional theory calculations were performed within the Perdew–Burke–Ernzerhof (PBE) [48] generalized gradient approximation (GGA) using projector-augmented-wave potentials, as implemented in the VASP (Vienna ab initio simulation package) [49][50]. The plane wave energy

α-Silicene as oxidation-resistant ultra-thin coating material

• Ali Kandemir,
• Fadil Iyikanat,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1808–1814, doi:10.3762/bjnano.8.182

• silicene on top of Ag(111). First principles calculations were performed using the Vienna ab initio simulation package (VASP) [22][23], which is based on density functional theory. The projector-augmented wave (PAW) [24][25] formalism was used in the calculations. For the exchange–correlation energy, the

Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene

• Fadil Iyikanat,
• Ali Kandemir,
• Cihan Bacaksiz and
• Hasan Sahin

Beilstein J. Nanotechnol. 2017, 8, 1742–1748, doi:10.3762/bjnano.8.175

• , silicene exhibits a low-buckled structure. Although bulk silicon does not have a layered structure, syntheses of a 2D form of silicon via epitaxial growth on several metal substrates such as Ag(111) [5][20], Ir(111) [21], and ZrB2(0001) [22] were achieved. By performing ab initio calculations, Liu et al

• hydrogenated forms of α- and β-silicene phases on a Ag(111) surface using ab initio calculations within density functional theory. The paper is organized as follows: Computational methodology, hydrogenated structures of the silicene phases on Ag(111) surface, and the diffusion and adsorption characteristics of

• implemented in the “Vienna ab initio Simulation Package” (VASP) [47][48]. The exchange–correlation energy was described by the generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) functional [49]. A plane-wave basis set with kinetic energy cutoff of 500 eV was used for all the

A nanocomplex of C₆₀ fullerene with cisplatin: design, characterization and toxicity

• Svitlana Prylutska,
• Svitlana Politenkova,
• Kateryna Afanasieva,
• Volodymyr Korolovych,
• Kateryna Bogutska,
• Andriy Sivolob,
• Larysa Skivka,
• Maxim Evstigneev,
• Viktor Kostjukov,
• Yuriy Prylutskyy and
• Uwe Ritter

Beilstein J. Nanotechnol. 2017, 8, 1494–1501, doi:10.3762/bjnano.8.149

• complexation were investigated by calculating the energy-minimized spatial structure of their complex, shown in Figure 3. The initial location coordinates of Cis above the C60 fullerene surface were taken from the ab initio structure [39]. Then we performed the molecular dynamics simulation of this nanocomplex

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