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

• Xiaohang Lin Ferdinand Evers Axel Gross Institut für Theoretische Chemie, Universität Ulm, 89069 Ulm, Germany Institut für Theoretische Physik, Universität Regensburg, 93040 Regensburg, Germany 10.3762/bjnano.7.47 Abstract On the basis of perodic density functional theory (DFT) calculations, we

• , but rather becomes disordered [30][40]. In the present work, we have addressed structural and electronic properties of water layers on flat and stepped Pb surfaces using periodic density functional theory (DFT) calculations. We will show the consequences of the large lattice constant of Pb on the

• 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

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

• molecule, currents computed within the WBL and FBL would approach the values computed exactly. From this perspective, the results presented in Figure 5 are interesting. They show that even for extended molecules that are much larger than NEGF-DFT calculations can handle (given presently available computing

• under which conditions (i)–(iii) are usually listed in the context of realistic (DFT) calculations. The “extended” molecule should be taken large enough so that effects of the cluster to the (Kohn–Sham) potential outside the scattering region is screened. Outside the sufficiently large, extended

• functions in Equation 6) become ε-independent has a two-fold advantage. This scheme enables one to perform conventional DFT calculations for a finite, isolated, extended molecule (i.e., uncoupled to semi-infinite electrodes). In principle, this can be done with any common DFT package. The implementation is

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

• . Consequently, no further dilution of the molecules is required. The rod-like substituent is almost perpendicular to the plane determined by the three thiols and the head ferrocenyl group is 16 Å above the gold surface, as optimized by density functional theory (DFT) calculations. The extended analysis of the

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

• unsaturated, but also provided sufficient neighboring surface atoms available to interact dispersively to the molecular backbone. Experimental Configurational sampling. Zero-temperature DFT calculations suffer from an inability to broadly sample the configurational space, and are often trapped close to the

Probing the local environment of a single OPE3 molecule using inelastic tunneling electron spectroscopy

• Riccardo Frisenda,
• Mickael L. Perrin and
• Herre S. J. van der Zant

Beilstein J. Nanotechnol. 2015, 6, 2477–2484, doi:10.3762/bjnano.6.257

• electrodes when describing inelastic contributions to transport through single-molecule junctions. Keywords: current–voltage characteristics; DFT calculations; mechanically controllable break junction (MCBJ); molecule–electrode interaction; vibrational modes; Introduction Vibrational degrees of freedom in

• and performed density function theory (DFT) calculations of the OPE3 molecular junction. All calculations were optimized using a TZP Slater-type orbital local basis-set and the PBE GGA functional. We stretch the molecular junction starting from the configuration shown in the left panel of Figure 5a

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

• systematically investigated by DFT calculations. At room temperature, the pristine 2D Sn is impermeable for noble gases. To increase the diffusion rate of noble gases, two practical strategies were proposed: stretch and fluorination. With a high concentration of uniform pores, 2D Sn-based materials exhibited

Sub-monolayer film growth of a volatile lanthanide complex on metallic surfaces

• Hironari Isshiki,
• Jinjie Chen,
• Kevin Edelmann and
• Wulf Wulfhekel

Beilstein J. Nanotechnol. 2015, 6, 2412–2416, doi:10.3762/bjnano.6.248

• -dikenonate ligands (see Figure 1) and the total charge of the molecule is zero. Recent DFT calculations for Ln(thd)3 in gas phase show that the D3 symmetry structure corresponds to the minimum of the potential energy [14]. Though remarkable magnetic properties of Ln(thd)3 in bulk have not been reported, some

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

• NEXAFS associated with the energy splitting of the sigma resonances, is computed and explained in terms of modified C–C bond lengths. Computational Methods The DFT calculations of the pentacene/Al(001) system were carried out using the Quantum-ESPRESSO package [34]. We choose the GGA as proposed by

A single-source precursor route to anisotropic halogen-doped zinc oxide particles as a promising candidate for new transparent conducting oxide materials

• Daniela Lehr,
• Markus R. Wagner,
• Johanna Flock,
• Julian S. Reparaz,
• Clivia M. Sotomayor Torres,
• Alexander Klaiber,
• Thomas Dekorsy and
• Sebastian Polarz

Beilstein J. Nanotechnol. 2015, 6, 2161–2172, doi:10.3762/bjnano.6.222

• software TeraLyzer. The DFT calculations have been carried out using the def2-TZVP basis set for all atoms and B3LYP functional. Results and Discussion Precursor synthesis Alkylzinc–alkoxides with heterocubane structure [CH3ZnOR]4 are well known precursors for the synthesis of various ZnO materials [58][59

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

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

• simulated. An impressive example of how STM experiments and DFT calculations together can unravel the atomic structure of the material is given in the article by J. A. Lawlor and M. S. Ferreira [26] focused on the identification of dopant impurities in graphene. Synergy effects of TEM and DFT are

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

• -breaking regime, giving rise to more variability in the probed conductance of the self-breaking experiment. To gain more insight in the different anchoring geometry and the observed variations in lifetimes and conductance values, we have performed DFT calculations by modelling the molecule of interest in

• characterization of a bare gold sample where no molecules were deposited, additional details about DFT calculations, the analysis of the fitting parameters of the I–V s of molecules 1–4. Acknowledgements This work was financially supported by the Dutch organization for Fundamental Research on Matter (FOM) and by

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

• binding energy through DFT calculations [67]. Similarly, the electron affinity and binding energy difference can influence the reactions inside the CNTs, although the interior of the CNTs is regarded as inert due to its concave surface [76][77]. Recent studies using AC-TEM at the atomic scale have

Enhanced fullerene–Au(111) coupling in (2√3 × 2√3)R30° superstructures with intermolecular interactions

• Michael Paßens,
• Rainer Waser and
• Silvia Karthäuser

Beilstein J. Nanotechnol. 2015, 6, 1421–1431, doi:10.3762/bjnano.6.147

• around Ubias = 0.5 V. This behavior is attributed to different electronic structures of bright and dim molecules [16][28] though it could not be confirmed by DFT calculations [29][30], which indicate only a minor charge transfer from the substrate to the molecule. The origin of the voltage-dependent

• ) surface. Thus, additional Pt–C covalent bonds form between C60 and Pt adatoms and further stabilize the reconstructed surface. In addition, new DFT calculations of C60 on Au(111) reveal [30] that the missing energy to thermodynamically allow for the vacancy–adatom formation is only 0.29 eV. This energy

• by DFT calculations [29][30]. For reference purposes we first probed the dI/dV spectra of a bright C60 molecule. A typical spectrum showing molecular resonances of bright C60 is displayed in Figure 6 (blue). It is in full agreement with dI/dV spectra reported in literature for bright C60 embedded in

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

• network when nanotubes are semiconducting. Keywords: composite; conjugated polymer; DFT calculations; energy transfer; photoconductivity; single wall carbon nanotubes; time-resolved photoluminescence; Introduction Electroactive conjugated polymers (ECPs) are technologically promising for organic light

• 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

• performed density functional (DFT) calculations under the local density approximation as implemented in the AIMPRO code [21][22], on a triphenyl PPV section (C22H18) oriented parallel to the axis of a metallic (4,4) and semiconducting (7,0) nanotube chosen due to their similar diameters. PPV is arranged

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

• electrical potential. Only the coefficient at vanishing electrical current, i.e., the one obtained from Equation 44 is experimentally accessible. In DFT calculations the diffusion coefficient is written as a product of a thermodynamic factor aT and a kinetic coefficient [9][10]. The thermodynamic factor aT

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

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

• chains are energetically lower (more favourable) than extremely thin single-wall carbon nanotubes [5][61]. Indeed, no nanotubes with diameters below 4 Å have ever been observed. It has been shown by DFT calculations that an infinite chain is more favourable than an armchair (3,0) or zigzag (2,2) single

Raman spectroscopy as a tool to investigate the structure and electronic properties of carbon-atom wires

• Alberto Milani,
• Matteo Tommasini,
• Valeria Russo,
• Andrea Li Bassi,
• Andrea Lucotti,
• Franco Cataldo and
• Carlo S. Casari

Beilstein J. Nanotechnol. 2015, 6, 480–491, doi:10.3762/bjnano.6.49

• Raman signals than polyynes. DFT calculations have quantitatively shown that for realistic systems of finite length, the strong electron–phonon coupling is responsible for the red-shift of the Raman mode when increasing the length [31][33][35][41]. Furthermore, a first interpretation has been carried

• wavenumber of the Raman modes decreases for longer wires while the Raman intensity increases. Although the correct Raman intensity behavior as a function of chain length is not very accurately captured by the DFT calculations, by summing the different contributions and properly weighting by their quantity

• additional peak at 1600 cm−1 is related to the stretching of the phenyl ring, hence, it is a marker of the termination with sp2 character. DFT calculations of the Raman spectra of several phenyl-capped polyynes of selected length allow the assignment of each observed peak to a given size of the sp chain. In

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

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

• 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

• . Figure 4 shows a typical FT-Raman spectra of 1,2,4-triazole in ethanol and water solutions. They are quite similar except for the band observed in water at 1291 cm−1 and in ethanol at 1284 cm−1. These observed frequencies can be calculated for the isolated molecule by DFT. The DFT calculations show that

• molecule, we can assume that the DFT calculations (at the B3LYP/6-311++G(d,p) level of theory, as described in the Computational details section) are reliable, such that they can be applied to the models of triazole/copper complexes. However, a prediction regarding the molecular sites of interaction with

Spectroscopic mapping and selective electronic tuning of molecular orbitals in phosphorescent organometallic complexes – a new strategy for OLED materials

• Pascal R. Ewen,
• Jan Sanning,
• Tobias Koch,
• Nikos L. Doltsinis,
• Cristian A. Strassert and
• Daniel Wegner

Beilstein J. Nanotechnol. 2014, 5, 2248–2258, doi:10.3762/bjnano.5.234

• (phosphorescent) triplet emitters both in monomeric and aggregated form [31][32]. We identified a number of occupied and unoccupied frontier orbitals. Comparison with density functional theory (DFT) calculations allows the unambiguous assignment of all MOs from the HOMO–2 to the LUMO+2. We found that the

• the local density of states of the sample. Energy-resolved spectral maps (that visualize the spatial distribution of molecular orbitals) were acquired by measuring dI/dV at a fixed bias as a function of lateral position in constant-current mode. For the DFT calculations shown here, Kohn–Sham molecular

• results from DFT calculations of C1 in the gas phase (Figure 3a) and dI/dV maps of the first monolayer of C1 on Au(111). The theoretical results contain the shapes and energies of five molecular orbitals with respect to EF . While only one MO (HOMO–1) is exclusively localized at the Pt atom, all other

UHV deposition and characterization of a mononuclear iron(III) β-diketonate complex on Au(111)

• Irene Cimatti,
• Silviya Ninova,
• Valeria Lanzilotto,
• Luigi Malavolti,
• Luca Rigamonti,
• Brunetto Cortigiani,
• Matteo Mannini,
• Elena Magnano,
• Federica Bondino,
• Federico Totti,
• Andrea Cornia and
• Roberta Sessoli

Beilstein J. Nanotechnol. 2014, 5, 2139–2148, doi:10.3762/bjnano.5.223

• 1.57 ± 0.21 nm. To get a deeper insight in the adsorption process, the STM image of Fe(dpm)3 was simulated by DFT calculations. At the experimental bias of 1.5 V (negative values for simulations), an almost spherical multi-lobe image with height of about 0.92 nm and diameter of approximately 1.37 nm is

• , while the spherical spots visible at higher coverages reveal some resemblance with the simulated images for Fe(dpm)3. Despite the important information obtained by combining STM microscopy and DFT calculations, a definitive assessment of decomposition products in terms of redox and spin state could only

• resolution below 100 meV and theoretical 100% degree of circular polarization. In order to suppress beam damage, the flux was reduced to have sample drain currents below 11 pA. The data were normalized using a Au grid located between the sample and the last focusing mirror of the beamline. DFT calculations

Electronic and electrochemical doping of graphene by surface adsorbates

• Hugo Pinto and
• Alexander Markevich

Beilstein J. Nanotechnol. 2014, 5, 1842–1848, doi:10.3762/bjnano.5.195

• demonstrated for various atomic and molecular adsorbates. Electropositive elements that easily donate their outer shell electrons are expected to be n-type dopants. Indeed, density functional theory (DFT) calculations predicted group I–III metals to be efficient electron donors for graphene [25][26][27][28

• experimental results, DFT calculations have shown that K atoms act as electron donors [25][26][27][28]. Electronic band structure calculations show that adsorption of a K atom on graphene results in the shift of the Fermi level above the Dirac point, indicating the n-type doping of graphene, Figure 3a

• (C6H5CH3), Figure 7, results in n-type doping [24][39][40]. However, doping of graphene in the presence of water and toluene cannot be understood within the electronic model. For instance, according to DFT calculations the Fermi level of graphene lies between the HOMO and LUMO levels of the adsorbed