Recent highlights in nanoscale and mesoscale friction

• Andrea Vanossi,
• Dirk Dietzel,
• Andre Schirmeisen,
• Ernst Meyer,
• Rémy Pawlak,
• Thilo Glatzel,
• Marcin Kisiel,
• Shigeki Kawai and
• Nicola Manini

Beilstein J. Nanotechnol. 2018, 9, 1995–2014, doi:10.3762/bjnano.9.190

• spring dictating the friction response. Using the Prandtl–Tomlinson model parameterized using density-functional theory calculations including the internal degrees of freedom of the molecule and its interactions with the underlying surface, the friction patterns were numerically reproduced as a result of

Improving the catalytic activity for hydrogen evolution of monolayered SnSe_2(1−x)S_2x by mechanical strain

• Sha Dong and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2018, 9, 1820–1827, doi:10.3762/bjnano.9.173

• activity of the SnSe2(1-x)S2x monolayer. Keywords: density functional theory (DFT); electronic properties; hydrogen evolution reaction; mechanical strain; SnSe2(1−x)S2x monolayer; Introduction Hydrogen is a clean energy source with outstanding properties such as high specific energy per mass, easy

• . In this work, the electronic properties and catalytic behaviour for HER of SnSe2(1−x)S2x (x = 0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.750, 0.875 and 1.0) monolayers were investigated by density functional theory (DFT). It was shown that band gap and catalytic activity of these alloys can be continuously

• functional theory (DFT) computations. The results showed SnSe2(1−x)S2x alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1−x)S2x monolayer can be further tuned by applied compressive and tensile strain. Moreover, tensile strain provides a

Uniform cobalt nanoparticles embedded in hexagonal mesoporous nanoplates as a magnetically separable, recyclable adsorbent

• Can Zhao,
• Yuexiao Song,
• Tianyu Xiang,
• Wenxiu Qu,
• Shuo Lou,
• Xiaohong Yin and
• Feng Xin

Beilstein J. Nanotechnol. 2018, 9, 1770–1781, doi:10.3762/bjnano.9.168

• calculated at a relative pressure range of 0.05–0.2. The pore size distribution was determined using nonlocal density functional theory (NLDFT) with the slit pore model using the adsorption branch of the nitrogen isotherm. The magnetic properties of the NPLs were investigated by a vibrating sample

Free-radical gases on two-dimensional transition-metal disulfides (XS₂, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

• Chunmei Zhang,
• Yalong Jiao,
• Fengxian Ma,
• Sri Kasi Matta,
• Steven Bottle and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1641–1646, doi:10.3762/bjnano.9.156

• highly challenging work because it requires sensors with an ultra-high level of sensitivity. By using density functional theory, here we demonstrate that the adsorption of a paramagnetic unpaired free radical gas (NO) on a monolayer of XS2 (X = Mo, W) can trigger the transition from semiconductor to half

• , only few possess all necessary properties and many of them are unstable. Therefore, to explore more experimentally feasible and stable half-metallic materials is highly desirable. In this paper, a density functional theory (DFT) study is carried out to show that monolayer XS2 (X = Mo, W) can

Absence of free carriers in silicon nanocrystals grown from phosphorus- and boron-doped silicon-rich oxide and oxynitride

• Daniel Hiller,
• Julian López-Vidrier,
• Keita Nomoto,
• Michael Wahl,
• Wolfgang Bock,
• Tomáš Chlouba,
• František Trojánek,
• Sebastian Gutsch,
• Margit Zacharias,
• Dirk König,
• Petr Malý and
• Michael Kopnarski

Beilstein J. Nanotechnol. 2018, 9, 1501–1511, doi:10.3762/bjnano.9.141

• -atoms for samples with 0.6–0.7 atom % P. It appears more consistent with the available data that P-induced defects (e.g., from interstitial P in the Si NCs or SiOx:P-related states at the surface) cause the PL quenching, as supported by density functional theory (DFT) calculations [29][41]. In that

Predicting the strain-mediated topological phase transition in 3D cubic ThTaN₃

• Chunmei Zhang and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1399–1404, doi:10.3762/bjnano.9.132

• 1 eV, but its electronic properties remain largely unexplored. By using density functional theory, we find that the band gap of ThTaN3 is very sensitive to the hydrostatic pressure/strain. A Dirac cone can emerge around the Γ point with an ultrahigh Fermi velocity at a compressive strain of 8

• of the N atom [12][29][30]. Computational Methods First-principles calculations were performed based on density functional theory (DFT) as implemented in the plane wave basis VASP code [31][32][33]. A generalized gradient approximation (GGA) in the Perdew, Burke, and Ernzerhof (PBE) form exchange

Chemistry for electron-induced nanofabrication

• Petra Swiderek,
• Hubertus Marbach and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2018, 9, 1317–1320, doi:10.3762/bjnano.9.124

• that includes multilayer precursor coverage to describe FEBID processes at lower temperatures or with less volatile precursors [30]. Using density functional theory (DFT) calculations, new light was also shed on an experimentally well investigated precursor, namely (CH3–C5H4)Pt(CH3)3. The interaction

Induced smectic phase in binary mixtures of twist-bend nematogens

• Anamarija Knežević,
• Irena Dokli,
• Marin Sapunar,
• Suzana Šegota,
• Ute Baumeister and
• Andreja Lesac

Beilstein J. Nanotechnol. 2018, 9, 1297–1307, doi:10.3762/bjnano.9.122

• . b) A sketch of intercalated smectic phase of a BB–CBI mixture comprising the ratio of two molecules of BB versus one molecule of CBI (blue square). The phase behaviour and molecular length, L, obtained at the B3LYP/6-31G level of density functional theory (DFT). The phase transition temperature (°C

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• modern computing tools. The non-equilibrium Green function (NEGF) method with density functional tight-binding (DFTB) scheme or density functional theory (DFT) scheme is used to calculate the electrical conductance of molecular structures consisting of atoms of various elements with high accuracy [8

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications

• Sri Kasi Matta,
• Chunmei Zhang,
• Yalong Jiao,
• Anthony O'Mullane and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1247–1253, doi:10.3762/bjnano.9.116

• , electronic and optical properties using density functional theory (DFT), hybrid functional and Bethe–Salpeter equation (BSE) approaches. We find that the exfoliation of single-layer SiAs2 and GeAs2 is highly feasible and in principle could be carried out experimentally by mechanical cleavage due to the

• . Furthermore, band-gap tuning is also possible by application of tensile strain. Our results highlight a new family of 2D materials with great potential for solar cell applications. Keywords: density functional theory (DFT); photovoltaic applications; solar cell; two-dimensional semiconductors; Introduction

• . Computational Details Density functional theory (DFT) using plane wave Vienna ab initio simulation package (VASP) code is used for first-principle calculations for this study [11][12]. The geometry optimisation is done with generalized gradient approximation in the Perdew–Burke–Ernzerhof form (GGA-PBE) exchange

Room-temperature single-photon emitters in titanium dioxide optical defects

• Kelvin Chung,
• Yu H. Leung,
• Chap H. To,
• Aleksandra B. Djurišić and
• Snjezana Tomljenovic-Hanic

Beilstein J. Nanotechnol. 2018, 9, 1085–1094, doi:10.3762/bjnano.9.100

• . Future work would focus on the identification of the origin of the defects via density functional theory. In addition, the low probability of defects needs to be addressed to increase the number of defects formed during the fabrication process. Also, liquid nitrogen measurements may also reveal stronger

An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

• Sahar Pakdel,
• Mahdi Pourfath and
• J. J. Palacios

Beilstein J. Nanotechnol. 2018, 9, 1015–1023, doi:10.3762/bjnano.9.94

• . 10.3762/bjnano.9.94 Abstract We present an implementation of spin–orbit coupling (SOC) for density functional theory band structure calculations that makes use of Gaussian basis sets. It is based on the explicit evaluation of SOC matrix elements, both the radial and angular parts. For all-electron basis

• parameters to the specific structural variations which also needs to be parametrized [10]. On the opposite side of sophistication, the electronic structure of topological materials can be evaluated through density functional theory (DFT). According to the type of basis sets, DFT codes fall into two broad

Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system

• Karolline A. S. Araujo,
• Luiz A. Cury,
• Matheus J. S. Matos,
• Thales F. D. Fernandes,
• Luiz G. Cançado and
• Bernardo R. A. Neves

Beilstein J. Nanotechnol. 2018, 9, 963–974, doi:10.3762/bjnano.9.90

• based on density functional theory [68][69] as implemented in the SIESTA code [70][71]. For the exchange-correlation potential, we used the van der Waals density functional (vdW-DF) [72][73] as implemented on the Román-Pérez and Soler scheme [74]. We employed norm-conserving Troullier–Martins [75

A review of carbon-based and non-carbon-based catalyst supports for the selective catalytic reduction of nitric oxide

• Shahreen Binti Izwan Anthonysamy,
• Syahidah Binti Afandi,
• Mehrnoush Khavarian and
• Abdul Rahman Bin Mohamed

Beilstein J. Nanotechnol. 2018, 9, 740–761, doi:10.3762/bjnano.9.68

Dynamics and fragmentation mechanism of (C₅H₄CH₃)Pt(CH₃)₃ on SiO₂ surfaces

• Kaliappan Muthukumar,
• Harald O. Jeschke and
• Roser Valentí

Beilstein J. Nanotechnol. 2018, 9, 711–720, doi:10.3762/bjnano.9.66

• /bjnano.9.66 Abstract The interaction of trimethyl(methylcyclopentadienyl)platinum(IV) ((C5H4CH3)Pt(CH3)3) molecules on fully and partially hydroxylated SiO2 surfaces, as well as the dynamics of this interaction were investigated using density functional theory (DFT) and finite temperature DFT-based

Sensing behavior of flower-shaped MoS₂ nanoflakes: case study with methanol and xylene

• Maryam Barzegar,
• Masoud Berahman and
• Azam Iraji zad

Beilstein J. Nanotechnol. 2018, 9, 608–615, doi:10.3762/bjnano.9.57

• . The results reveal higher sensitivity and shorter response times for methanol at temperatures below 200 °C toward 200 to 400 ppm gas concentrations. The sensing mechanisms for both gases are discussed based on simulation results using density functional theory and charge transfer. Keywords: density

• model. Then, a sulfur atom at the center of the model was removed and fully relaxed to study the sulfur vacancy. After that, the detection of xylene and methanol with these models were studied. Density functional theory in the local-density approximation with a Perdew–Zunger correlation function was

• functional theory; gas sensor; hydrothermal method; methanol; MoS2 nanoflakes; xylene vapor; Introduction Recent efforts in exploring two-dimensional (2D) materials have led to the introduction of a new family of materials known as transition metal dichalcogenides (TMDs), which show remarkable electrical

Gas-sensing behaviour of ZnO/diamond nanostructures

• Marina Davydova,
• Alexandr Laposa,
• Jiri Smarhak,
• Alexander Kromka,
• Neda Neykova,
• Josef Nahlik,
• Jiri Kroutil,
• Jan Drahokoupil and
• Jan Voves

Beilstein J. Nanotechnol. 2018, 9, 22–29, doi:10.3762/bjnano.9.4

• : density functional theory (DFT); gas sensor; interdigital electrodes; nanocrystalline diamond; sensitivity; zinc oxide (ZnO); Introduction Currently, a number of studies have been focused on developing gas sensors based on nanomaterials and/or nanostructures. Metal oxides are the most common sensing

• hybrid ZnO NRs/NCD sensor is carried out using density functional theory (DFT) calculations. Experimental Three different sensor designs were utilized with width and spacing of Au/Ti metal interdigital electrode (IDE) arrays of 100 μm. A schematic illustration of the sensor platforms is shown in Figure 1

The rational design of a Au(I) precursor for focused electron beam induced deposition

• Ali Marashdeh,
• Thiadrik Tiesma,
• Niels J. C. van Velzen,
• Sjoerd Harder,
• Remco W. A. Havenith,
• Jeff T. M. De Hosson and
• Willem F. van Dorp

Beilstein J. Nanotechnol. 2017, 8, 2753–2765, doi:10.3762/bjnano.8.274

• with a range of Au complexes. We combine these results with density functional theory calculations of ClAuCO, ClAuPF3, CF3AuCO, ClAuPMe3 and MeAuPMe3. The complexes are shown in Figure 2. Combining these experimental and theoretical datasets we elucidate the design rules for gold precursors. Finally

• rational design of a Au precursor: MeAuCO. DFT calculations show that isolated MeAuCO is stable at standard FEBIP conditions. Experimental Density functional theory calculations Calculations on the molecules were performed using the B3LYP functional with the aug-cc-pVDZ-PP and aug-cc-pVDZ basis sets (for

• membrane, using a scanning transmission electron microscope and W(CO)6 as precursor. The pattern consists of tungsten-containing dots of about 3 nm in size. The Au(I) precursors that were studied (a) experimentally and (b) using density functional theory calculations. Synergistic backbonding model [53] for

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2017, 8, 2711–2718, doi:10.3762/bjnano.8.270

• with high electronic and ion mobility and large energy storage capacity. Conclusion Using density functional theory (DFT) simulations, the stability and electronic properties of MX2 monolayers were investigated. TiX2, VSe2, CrX2, ZrX2 and HfX2 are energetically favourable in the 1T phase, and 1T-VS2

Patterning of supported gold monolayers via chemical lift-off lithography

• Liane S. Slaughter,
• Kevin M. Cheung,
• Sami Kaappa,
• Huan H. Cao,
• Qing Yang,
• Thomas D. Young,
• Andrew C. Serino,
• Sami Malola,
• Jana M. Olson,
• Stephan Link,
• Hannu Häkkinen,
• Anne M. Andrews and
• Paul S. Weiss

Beilstein J. Nanotechnol. 2017, 8, 2648–2661, doi:10.3762/bjnano.8.265

• into lift-off lithography removal mechanisms and outcomes of the lift-off process at the atomic scale, we simulated lift-off using molecular dynamics and density functional theory. We determined the energetics of this complex system during lift-off. The simulations were used to predict the

• , Supporting Information File 1). Molecular dynamics simulations Molecular dynamics simulations were carried out using density functional theory with the Perdew–Burke–Ernzerhof functional [86] using a gridded-based projector augmented wave code [49][87]. In total, 12 pulling simulations were performed using a

• energy of the system damping to the energy added due to pulling. Core-level shifts were calculated for the Au atoms in the modeled structures that were removed from surfaces in the simulations. The density functional theory with the PBE functional was used again via GPAW to calculate the energies of the

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• functional theory (DFT) for charge transport through C5F-ThM molecular junctions. DFT, as implemented in the TURBOMOLE software package [26], was employed for the calculations using the exchange-correlation functional PBE [27][28][29][30] and the def-SV(P) [31][32] basis set, which is of split-valence

• optimized, while in the closed form the junctions might be distorted leading to a smaller conductance than in an ideal geometry. As a result, the conductance ratios between the open and the closed forms would be relatively small. For a better understanding, we performed computations based on density

Adsorption of iron tetraphenylporphyrin on (111) surfaces of coinage metals: a density functional theory study

• Hao Tang,
• Nathalie Tarrat,
• Véronique Langlais and
• Yongfeng Wang

Beilstein J. Nanotechnol. 2017, 8, 2484–2491, doi:10.3762/bjnano.8.248

• The adsorption of the iron tetraphenylporphyrin (FeTPP) molecule in its deckchair conformation was investigated on Au(111), Ag(111) and Cu(111) surfaces by performing spin-polarized density functional theory (DFT) calculations taking into account both van der Waals (vdW) interaction and on-site

• spin switches. Keywords: activation barrier; density functional theory; iron tetraphenylporphyrin; spin switch; spin states; Introduction Porphyrins, phthalocyanines and their transition-metal (TM) complexes are largely investigated in surface science as reported in detail by Gottfried [1]. The

• junction, the line shape of zero-bias resonance of the adsorbed FeTPP molecule reversibly varies by adjusting the tip to surface distance, i.e., by mechanically squeezing the molecule. Density functional theory (DFT) calculations reveal that the spin state of the Fe centre undergoes a switch from S = 2 to

Towards molecular spintronics

• Georgeta Salvan and
• Dietrich R. T. Zahn

Beilstein J. Nanotechnol. 2017, 8, 2464–2466, doi:10.3762/bjnano.8.245

• Georgeta Salvan Dietrich R. T. Zahn Physics Department, Semiconductor Physics, Technische Universität Chemnitz, Reichenhainer Straße 70, 09126 Chemnitz, Germany 10.3762/bjnano.8.245 Keywords: density functional theory; electrical and spin transport; Green’s function method; interfaces; magnetic

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

• on the structure of the Au55 nanocluster highlights the necessity to look again at this problem using up-to-date theoretical methods. Therefore, quantum-mechanical calculations within the density functional theory (DFT) framework as implemented in the Vienna ab initio simulation package (VASP) [24

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

• of relevance to estimate neutral dissociation cross sections of W(CO)6, a precursor molecule in focused electron beam induced deposition (FEBID) processes, from electron scattering measurements. Keywords: cross sections; density functional theory (DFT) calculations; focused electron beam induced

• -dependent density functional theory (TDDFT) calculations [15], and electron momentum spectroscopy calculations [16] have been carried out. Other relevant studies include DFT calculations on the structure of W(CO)6 and its behaviour in infrared spectroscopy [17], as well as Raman [18] and infrared [18][19

• based on the 80 lowest excited states has been computed by means of time-dependent density functional theory (TDDFT) [39][40]. Spin–orbit coupling (SOC) effects have been applied as a perturbation to obtain the “spin–orbit” states. All calculations have been performed in vacuum with the ADF2013 code [41