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

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

• transfer; density-functional theory; frontier orbitals; hybridization; OLED; Pt(II) complex; scanning tunneling microscopy; scanning tunneling spectroscopy; triplet emitters; Introduction Organic light emitting diodes (OLEDs) based on phosphorescent Ir(III) or Pt(II) complexes (also referred to as triplet

• (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

Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties

• Tommy Lorenz,
• Jan-Ole Joswig and
• Gotthard Seifert

Beilstein J. Nanotechnol. 2014, 5, 2171–2178, doi:10.3762/bjnano.5.226

• electronic structure has been predicted by density functional theory calculations using the generalized gradient approximation. From the overlap of the empty bands in NbS2 with the filled valence band of PbSe, the authors concluded that “only a small fraction of an electron’s charge is transferred per atom

Nanomanipulation and environmental nanotechnology

• Enrico Gnecco,
• Andre Schirmeisen,
• Carlos M. Pina and
• Udo Becker

Beilstein J. Nanotechnol. 2014, 5, 2079–2080, doi:10.3762/bjnano.5.216

• processes. For example, the photocatalytic degradation of pollutants can be interpreted using density functional theory. On a different scale, AFM measurements in liquid environments can be supported by advanced contact mechanics models including the squeeze-out of wetting fluids. Adhesion of fluorite

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

• calculations based on density functional theory demonstrated that a p-type graphene can be obtained through charge transfer between the TCNE molecule and graphene [38]. Electrochemical dopants It was observed that the exposure of graphene to a humid atmosphere causes p-type doping whereas exposure to toluene

Silicon and germanium nanocrystals: properties and characterization

• Ivana Capan,
• Alexandra Carvalho and
• José Coutinho

Beilstein J. Nanotechnol. 2014, 5, 1787–1794, doi:10.3762/bjnano.5.189

• understand the trends found by experimental and atomistic modeling studies. More recently, significant understanding of the relationships between structure, chemistry and electronic structure has been obtained from first-principles calculations based on density functional theory. From a theoretical

• even the smallest particles that were realized experimentally (about 1000 atoms for ca. 3 nm). Such sizes are close to the practical limits of present-day first-principles density functional theory implementations. Various full-DFT implementations by using localized basis sets such as Aimpro [17][44

• , are convenient in the case of free-standing nanocrystals, both because they can be combined with real-space boundary conditions and because they result in sparse Hamiltonian and overlap matrices that can be efficiently diagonalized. Notwithstanding, many implementations of density functional theory

Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

• Danny E. P. Vanpoucke,
• Jan W. Jaeken,
• Stijn De Baerdemacker,
• Kurt Lejaeghere and
• Veronique Van Speybroeck

Beilstein J. Nanotechnol. 2014, 5, 1738–1748, doi:10.3762/bjnano.5.184

• framework (MOF) is investigated by using ab initio density functional theory (DFT) calculations. Special focus is placed on the relation between the spin configuration and the properties of the MOF. The ground state is found to be antiferromagnetic, with an equilibrium volume of 1554.70 Å3. The transition

• dispersion along the the direction of the VO6 chains, similar as for other quasi-1D materials. Keywords: band structure; density functional theory (DFT); low-dimensional electronics; metal-organic frameworks (MOFs); MIL-47; Introduction Metal-organic frameworks (MOFs) present a class of materials located

• Density functional theory calculations Density functional theory (DFT) calculations are performed within the projector augmented wave (PAW) method as implemented in the “Vienna ab initio Simulation Package” (VASP) while using the generalized gradient approximation (GGA) functional as constructed by Perdew

Restructuring of an Ir(210) electrode surface by potential cycling

• Khaled A. Soliman,
• Dieter M. Kolb,
• Ludwig A. Kibler and
• Timo Jacob

Beilstein J. Nanotechnol. 2014, 5, 1349–1356, doi:10.3762/bjnano.5.148

• for the different Ir surface orientations, the adsorption of more than 0.5 ML oxygen causes the formation of nano-pyramids exhibiting (110) and {311} faces to be thermodynamically more stable than the original Ir(210) substrate [19][23]. Based on density functional theory calculations it was predicted

Magnesium batteries: Current state of the art, issues and future perspectives

• Rana Mohtadi and
• Fuminori Mizuno

Beilstein J. Nanotechnol. 2014, 5, 1291–1311, doi:10.3762/bjnano.5.143

• study of borohydride-based solid state electrolytes was reported by Higashi et al. [37]. Guided by their first-principles calculations based on density functional theory (DFT), they experimentally investigated the conduction of magnesium ions in both Mg(BH4)2 and Mg(BH4)(NH2). The selection of these

Sublattice asymmetry of impurity doping in graphene: A review

• James A. Lawlor and
• Mauro S. Ferreira

Beilstein J. Nanotechnol. 2014, 5, 1210–1217, doi:10.3762/bjnano.5.133

• leads to a same sublattice configuration for all impurities in a domain. Through density functional theory (DFT) calculations involving a graphene nanoribbon on a Cu(111) substrate, aiming to reproduce experimental conditions, a thorough investigation into the energetic favourable position of single

Fringe structures and tunable bandgap width of 2D boron nitride nanosheets

• Peter Feng,
• Muhammad Sajjad,
• Eric Yiming Li,
• Hongxin Zhang,
• Jin Chu,
• Ali Aldalbahi and
• Gerardo Morell

Beilstein J. Nanotechnol. 2014, 5, 1186–1192, doi:10.3762/bjnano.5.130

• -principles computations [13] and hybrid density functional theory calculations with van der Waals correction [14], Chen and Zhang show that polar boron nitride (BN) nanoribbons can be favorably aligned via substantial hydrogen bonding at the interfaces, which induces significant interface polarizations and

Organic and inorganic–organic thin film structures by molecular layer deposition: A review

• Pia Sundberg and
• Maarit Karppinen

Beilstein J. Nanotechnol. 2014, 5, 1104–1136, doi:10.3762/bjnano.5.123

• +ED molecule length of 12.6 Å, and also below the somewhat lower GPC value of 6.5 Å per cycle expected based on the density functional theory calculations carried out by the group. The film growth was observed to be linear. The films were stable in ambient air and when annealed at least up to 250 °C

DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO₂ nanocluster: Application to photocatalytic degradation under visible light irradiation

• Corneliu I. Oprea,
• Petre Panait and
• Mihai A. Gîrţu

Beilstein J. Nanotechnol. 2014, 5, 1016–1030, doi:10.3762/bjnano.5.115

• Corneliu I. Oprea Petre Panait Mihai A. Girtu Department of Physics, Ovidius University of Constanţa, Constanţa 900527, Romania 10.3762/bjnano.5.115 Abstract We report results of density functional theory (DFT) calculations on some colorless aromatic systems adsorbed on a TiO2 nanocluster, in

• ; density functional theory; photocatalytic degradation; titanium dioxide; visible light irradiation; Introduction Titania, TiO2, has been widely used as photocatalyst for environmental applications [1][2][3][4][5][6], particularly for waste water purification. Due to its large band gap TiO2 absorbs only

• ]. Theoretically, density functional theory (DFT) calculations showed [21][22][23] that the binding of the carboxy group to titania is bidentate bridging, with the monodentate anchoring being less stable [24][25][26][27]. The higher performance of the dyes with both carboxy and hydroxy anchoring groups [28] has

Double layer effects in a model of proton discharge on charged electrodes

• Johannes Wiebe and
• Eckhard Spohr

Beilstein J. Nanotechnol. 2014, 5, 973–982, doi:10.3762/bjnano.5.111

• efficiency of the catalyst. In addition, platinum was deemed suitable because substantial simulation work has been done on this system before. Much work has been done in recent years by using mostly quantum mechanical density functional theory (DFT) to study adsorbate energetics and geometries on many

Growth and characterization of CNT–TiO₂ heterostructures

• Yucheng Zhang,
• Ivo Utke,
• Johann Michler,
• Gabriele Ilari,
• Marta D. Rossell and
• Rolf Erni

Beilstein J. Nanotechnol. 2014, 5, 946–955, doi:10.3762/bjnano.5.108

• ]. Theoretical calculations based on density functional theory (DFT) can be used to simulate the details in ELNES and to fundamentally predict the atomic and the electronic structure. Depending on the atomic potentials defined in the calculation, methods based on the band theory, the molecular orbitals or the

Classical molecular dynamics investigations of biphenyl-based carbon nanomembranes

• Andreas Mrugalla and
• Jürgen Schnack

Beilstein J. Nanotechnol. 2014, 5, 865–871, doi:10.3762/bjnano.5.98

• mechanical simulation of extended systems even by means of density functional theory (DFT) has to assume a regular lattice and can treat only small unit cells [6][7][8]. Consequently, the resulting structure is also regular [8]. If one, as in the present case, can expect that the structure is irregular, i.e

Volcano plots in hydrogen electrocatalysis – uses and abuses

• Paola Quaino,
• Fernanda Juarez,
• Elizabeth Santos and
• Wolfgang Schmickler

Beilstein J. Nanotechnol. 2014, 5, 846–854, doi:10.3762/bjnano.5.96

• energies calculated by density functional theory (DFT). These are quite reliable for hydrogen adsorption – more so than experimental values – with an estimated error of ±0.1 eV. We have calculated these adsorption energies for a fair number of densely-packed metal surfaces, mostly fcc(111). In those cases