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

• these monolayers were determined using density functional theory. By using accurate hybrid functionals it was found that these materials are semiconductors and span a broad range of bandgap values and types. Similarly to phosphorene, the computed effective masses point to a strong in-plane anisotropy of

Hierarchically structured nanoporous carbon tubes for high pressure carbon dioxide adsorption

• Julia Patzsch,
• Deepu J. Babu and
• Jörg J. Schneider

Beilstein J. Nanotechnol. 2017, 8, 1135–1144, doi:10.3762/bjnano.8.115

• linearized isotherm equation between P/P0 0.035 and 0.2 and the pore size was calculated by density functional theory (DFT) for slit pores. The scanning electron microscopy (SEM) micrographs were obtained using a Philips XL 30 FEG (20 kV) instrument equipped with an EDX (energy dispersive X-ray) detector

Stable Au–C bonds to the substrate for fullerene-based nanostructures

• Taras Chutora,
• Jesús Redondo,
• Bruno de la Torre,
• Martin Švec,
• Pavel Jelínek and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 1073–1079, doi:10.3762/bjnano.8.109

• vacancies. This provides a pathway for the formation of fullerene-based nanostructures on Au at room temperature. Keywords: Au–C bonds; density functional theory (DFT); fullerenes; scanning tunneling microscopy (STM); sputtering; Introduction In single-molecule electronics, the active element in an

• atoms and molecules can be manipulated. In parallel, the use of atomistic simulations, mainly based on density functional theory (DFT), has allowed for a detailed understanding of the basic mechanisms that determine the electronic and nanoscale transport properties [1]. For spintronics, small organic

Triptycene-terminated thiolate and selenolate monolayers on Au(111)

• Jinxuan Liu,
• Martin Kind,
• Björn Schüpbach,
• Daniel Käfer,
• Stefanie Winkler,
• Wenhua Zhang,
• Andreas Terfort and
• Christof Wöll

Beilstein J. Nanotechnol. 2017, 8, 892–905, doi:10.3762/bjnano.8.91

• spectra were acquired at a resolution of 2 cm−1. Calculation of IR spectra Theoretical values of the vibrational frequencies of the isolated molecules were obtained employing quantum-chemical density functional theory (DFT) calculations with the Gaussian 03 program package [54], using the B3LYP hybrid

The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

• Ziyad Chaker,
• Guido Ori,
• Mauro Boero and
• Carlo Massobrio

Beilstein J. Nanotechnol. 2017, 8, 857–860, doi:10.3762/bjnano.8.86

• dynamics (FPMD) approach in the framework of Kohn–Sham density functional theory (DFT) with a generalized gradient approximation according to Becke [11] for the exchange energy and according to Lee, Yang and Parr [12] (BLYP) for the correlation functional. The valence electrons are treated explicitly

• (within each layer) a weak ferromagnetic (F) intralayer (2D) character. The use of pressure is a valuable and practical tool to tune the magnetic behavior of this lamellar hybrid material [4]. In our previous studies, first-principles molecular dynamics (FPMD) approaches combined with density functional

• theory (DFT) have been useful to complement the missing structural information on the atomic positions obtained experimentally [5]. We also provided an exploratory insight into CuOHAc bonding and magnetic properties changes in response to an applied external pressure [6][7]. Recently, Banerjee et al. [8

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

• Piotr Urbaszek,
• Agnieszka Gajewicz,
• Celina Sikorska,
• Maciej Haranczyk and
• Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 752–761, doi:10.3762/bjnano.8.78

• also been studied [38]. There are also a few studies aimed at using in silico methods, such as semi-empirical or density functional theory (DFT) calculations, for exploring interactions on nanoparticle surfaces [39][40][41]. Our results provide new knowledge about: i) general sorption interaction

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

• atom type inside molecules and the KCl surface using a genetic algorithm method. A detailed discussion of this potential-fitting method can be found in prior publications [25][43]. Briefly, a fitting dataset composed of 240 configurations was generated using density functional theory (DFT). These

Association of aescin with β- and γ-cyclodextrins studied by DFT calculations and spectroscopic methods

• Ana I. Ramos,
• Pedro D. Vaz,
• Susana S. Braga and
• Artur M. S. Silva

Beilstein J. Nanotechnol. 2017, 8, 348–357, doi:10.3762/bjnano.8.37

• functional theory (DFT) calculations on the interaction of aescin Ib with CDs show that an inclusion can indeed occur and it is further demonstrated that the wider cavity of γ-CD is more adequate to accommodate this large guest. ROESY spectroscopy is consistent with the formation of a complex in which the

• method applied to aqueous-phase 1H nuclear magnetic resonance (1H NMR) has demonstrated that the preferred CD/aescin inclusion stoichiometries are 2:1 with β-CD and 1:1 with γ-CD. The affinity constant calculated for γ-CD·aescin was 894 M−1, while for 2β-CD·aescin it was estimated to be 715 M−1. Density

Colorimetric gas detection by the varying thickness of a thin film of ultrasmall PTSA-coated TiO₂ nanoparticles on a Si substrate

• Urmas Joost,
• Andris Šutka,
• Meeri Visnapuu,
• Aile Tamm,
• Meeri Lembinen,
• Mikk Antsov,
• Kathriin Utt,
• Krisjanis Smits,
• Ergo Nõmmiste and
• Vambola Kisand

Beilstein J. Nanotechnol. 2017, 8, 229–236, doi:10.3762/bjnano.8.25

• in the gas phase was first optimized with Gaussian 09 [22] using the density functional theory (DFT)-based exchange and correlation functional Perdew–Burke–Ernzerhof (PBE) [23][24], and cc-pvtz basis sets [25][26][27][28]. The optimized geometry was then used to calculate the XPS spectra. These were

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

• width, chirality and unit-cell length of each ribbon, as well as the in-plane vacuum distance between two contiguous ribbons. Our predictions, based on time-dependent density functional theory, in the random phase approximation, are expected to be of immediate help for measurements of plasmonic features

• in nanoscale architectures of nanoribbon devices. Keywords: graphene nanoribbons; plasmonics; time-dependent density functional theory; Introduction Quantized, coherent and collective density fluctuations of the valence electrons in low-dimensional nanostructures, better known as plasmons, have

• , width and chirality of each GNR, or the in-plane distance between contiguous GNRs. Our study is carried out using time-dependent (TD) density functional theory (DFT), within the random phase approximation (RPA). The computations are performed at room temperature (T = 300 K), including both intrinsic and

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• the role of GB in ferromagnetic behaviour was supported by our new results on ZnO doped with nickel and iron [6][9][12] as well as by measurements with low-energy muon spin relaxation combined with molecular dynamics modeling and density functional theory calculations [13]. These new results

• ferromagnetism of undoped ZnO. A certain texture and structure of amorphous intercrystalline layers is necessary. Nevertheless, the key role of GBs in the ferromagnetic behaviour of ZnO is proven by LE-µSR. Modelling with molecular dynamics combined with density functional theory calculations permitted to find

• functional theory calculations. For the cluster with about 200 atoms in an effective electrostatic field formed by the rest of the simulated system the electronic structure was determined. The calculation show that for single-crystalline ZnO the energy difference between highest occupied molecular orbital

Cubic chemically ordered FeRh and FeCo nanomagnets prepared by mass-selected low-energy cluster-beam deposition: a comparative study

• Veronique Dupuis,
• Anthony Robert,
• Arnaud Hillion,
• Ghassan Khadra,
• Nils Blanc,
• Damien Le Roy,
• Florent Tournus,
• Clement Albin,
• Olivier Boisron and
• Alexandre Tamion

Beilstein J. Nanotechnol. 2016, 7, 1850–1860, doi:10.3762/bjnano.7.177

• correlation between morphology and magnetism has also been predicted from theoretical density functional theory calculations in agreement with experiments on FeRh nanoparticles prepared by co-sputtering [8]. In addition, for FeCo nanoparticles generated in the gas phase by means of an arc cluster ion source

Monolayer graphene/SiC Schottky barrier diodes with improved barrier height uniformity as a sensing platform for the detection of heavy metals

• Ivan Shtepliuk,
• Jens Eriksson,
• Volodymyr Khranovskyy,
• Tihomir Iakimov,
• Anita Lloyd Spetz and
• Rositsa Yakimova

Beilstein J. Nanotechnol. 2016, 7, 1800–1814, doi:10.3762/bjnano.7.173

• behaviour and a good quality of ohmic palladium–graphene contacts. Keeping in mind the strong sensitivity of graphene to analytes we propose the possibility to use the graphene/SiC Schottky diode as a sensing platform for the recognition of toxic heavy metals. Using density functional theory (DFT

• Schottky barrier diodes with improved barrier height uniformity, formed on uniform 1 ML graphene. Based on density functional theory (DFT) calculations and experimental findings we propose a strategy for development of a sensing platform for detection of the toxic heavy metals Cd, Hg and Pb. Experimental

• the Becke3LYP level of density functional theory with a 6-31G basis set on carbon and a basis set of Stuttgart-Dresden SDD effective core potentials [53] on Cd, Hg and Pb atoms. DFT calculations of small graphene clusters and geometry optimization are performed using the default convergence criteria

Fracture behaviors of pre-cracked monolayer molybdenum disulfide: A molecular dynamics study

• Qi-lin Xiong,
• Zhen-huan Li and
• Xiao-geng Tian

Beilstein J. Nanotechnol. 2016, 7, 1411–1420, doi:10.3762/bjnano.7.132

• the defect-free MoS2 sheets have been investigated by many researchers using different methods. Cooper et al. calculated the nonlinear elastic response of two-dimensional MoS2 with first-principles density functional theory (DFT) method [8]. Castellanos-Gomez et al. [9] performed bending test

Microwave synthesis of high-quality and uniform 4 nm ZnFe₂O₄ nanocrystals for application in energy storage and nanomagnetics

• Christian Suchomski,
• Ben Breitung,
• Ralf Witte,
• Michael Knapp,
• Sondes Bauer,
• Tilo Baumbach,
• Christian Reitz and
• Torsten Brezesinski

Beilstein J. Nanotechnol. 2016, 7, 1350–1360, doi:10.3762/bjnano.7.126

• further corroborated by density functional theory calculations [51][52]. As mentioned above, spinel ferrites can, in principle, be used as negative electrode materials in rechargeable Li-ion batteries. However, they have been shown to undergo conversion at low potential and these electrochemical reactions

Mesoporous hollow carbon spheres for lithium–sulfur batteries: distribution of sulfur and electrochemical performance

• Anika C. Juhl,
• Artur Schneider,
• Boris Ufer,
• Torsten Brezesinski,
• Jürgen Janek and
• Michael Fröba

Beilstein J. Nanotechnol. 2016, 7, 1229–1240, doi:10.3762/bjnano.7.114

• carbon structure [38]. From the nitrogen physisorption isotherm (Figure 4a) of the HCS a Brunauer–Emmet–Teller (BET) surface of 1123 m2·g−1 can be determined. The pore size distribution (Figure 4b) was calculated by a quenched solid density functional theory (QSDFT) model from the adsorption branch and

• /min in air. Nitrogen physisorption measurements were performed on a Quantachrome Quadrasorb-SI-MP instrument at 77.4 K. Pore size distributions were calculated from the adsorption branch by a non-local density functional theory (NLDFT) model assuming cylindrical pores for silica samples and by a

• quenched solid density functional theory model assuming slit pores for pores smaller than 2 nm and cylindrical pores for pores larger than 2 nm for carbon samples. The specific surface area was calculated from the adsorption branch in a relative pressure interval from 0.07 to 0.30 by the BET method. Carbon

Preparation of alginate–chitosan–cyclodextrin micro- and nanoparticles loaded with anti-tuberculosis compounds

• Albert Ivancic,
• Fliur Macaev,
• Fatma Aksakal,
• Veaceslav Boldescu,
• Serghei Pogrebnoi and
• Gheorghe Duca

Beilstein J. Nanotechnol. 2016, 7, 1208–1218, doi:10.3762/bjnano.7.112

• density distribution. It has been detected that alginate–chitosan–cyclodextrin microparticulate systems loaded with INH and ISN are as effective as pure INH applied in higher dosages. Keywords: chitosan; β-cyclodextrin; density functional theory (DFT); isoconazole; isoniazid; molecular docking

• candidates for the development of novel antitubercular agents [28]. In this study, docking of isoconazole into the active site of InhA was carried out to predict the binding affinity and non-covalent interactions between them. Density functional theory (DFT) based calculations were also performed for the

• docking, the geometry of the initial structure of isoconazole was built and optimized by using the Gaussian 09 software [38]. Geometry optimization was performed using density functional theory (DFT) at the B3LYP (Becke, three-parameter, Lee-Yang-Parr)/6-31G (d, p) level [39][40]. For the docking studies

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

• relaxed geometry from previous density functional theory simulations performed in our group, details of which are described elsewhere [14]. During the force field calculations the positions of all the atoms in the surface slab were kept fixed. We note that more sophisticated versions of the probe-particle

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

• at the stepped surfaces show a characteristic splitting into three modes in the O–H stretch region. Keywords: density functional theory calculations; Pb surfaces; stepped surfaces; vibrational spectrum; water structure; Introduction The interaction of water with metals is of immense technological

• , 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

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

• particularly true in (chemisorption) cases where the anchoring groups form covalent bonds to the electrodes. Within current approaches to molecular charge transport, mostly based on nonequilibrium Keldysh Green’s functions (NEGF) combined with density functional theory (DFT), the molecular device 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

Current-induced runaway vibrations in dehydrogenated graphene nanoribbons

• Rasmus Bjerregaard Christensen,
• Jing-Tao Lü,
• Per Hedegård and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2016, 7, 68–74, doi:10.3762/bjnano.7.8

• dehydrogenated armchair graphene nanoribbon. All parameters are obtained from density functional theory. The dehydrogenated carbon dimers behave as effective impurities, whose motion decouples from the rest of carbon atoms. The electrical current can couple the dimer motion in a coherent fashion. The coupling

• how armchair nanoribbons can serve as a possible testbed for probing the current-induced forces. Keywords: current-induced forces; density functional theory (NEGF-DFT); graphene; molecular electronics; Introduction The electronic and transport properties of graphene has been the focus of intense

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

• central gold atom. On the Au20 cluster, only the 10 gold binding sites on the top layer were studied (labeled a–j in Figure 1c). Density functional theory (DFT) methodology. Calculations were performed using the generalized gradient approximation-based Perdew–Burke–Ernzerhof (PBE) functional [71] with and

Effects of electronic coupling and electrostatic potential on charge transport in carbon-based molecular electronic junctions

• Richard L. McCreery

Beilstein J. Nanotechnol. 2016, 7, 32–46, doi:10.3762/bjnano.7.4

• more common metal/molecule or silicon/molecule structures in many reported molecular junctions. Theoretical observations based on density functional theory are presented here, which model carbon-based molecular junctions as single molecules and oligomers between fragments of graphene. Electronic

• difficult to calculate accurately, it does provide a basis for the “vacuum level shift” observed in many experiments, including transport and ultraviolet photoelectron spectroscopy of molecular layers on conductors. Keywords: molecular junction electron transport density functional theory molecular devices

• “compression” of tunneling barriers predicted to range over 2.4 eV based on the free molecule energy levels to an observed range of 1.3 ± 0.2 eV in carbon-based MJs [31][34]. The current report describes the application of density functional theory (DFT) to carbon-based MJs, in order to investigate which

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

• density functional theory calculations. To increase the permeability of noble gases through pristine 2D Sn at room temperature (298 K), two practical strategies (i.e., the application of strain and functionalization) are proposed. With their high concentration of large pores, 2D Sn-based membrane

• . 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