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

Electronic structure, transport, and collective effects in molecular layered systems

• Torsten Hahn,
• Tim Ludwig,
• Carsten Timm and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 2094–2105, doi:10.3762/bjnano.8.209

• phthalocyanine (F16CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green’s function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We

• DFT, which is a method for the ground state. In principle, excited states and time-dependent effects can be treated using time-dependent density functional theory and time-dependent current density functional theory [36][37]. However, this is complicated by the lack of good approximate exchange

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

• . We use first-principles methods of inelastic tunneling transport based on density functional theory and non-equilibrium Green’s functions to calculate the rates of emission and absorbtion of vibrations by tunneling electrons, the population of vibrational modes and the energy stored in them. We find

• a first-principles, self-consistent description of the junction out of equilibrium based on density functional theory (DFT) and non-equilibrium Green’s functions (NEGF). We show how the change in the electronic structure of the junction induced by the presence of the adsorbate promotes the cooling

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

• . (Adv. Mater. 2014, 26, 2096–2101) that silicon forms a highly strained epitaxial layer on MoS2. Finally, density functional theory calculations indicate that silicene clusters encapsulated by MoS2 are stable. Keywords: intercalation; molybdenum disulfide; scanning tunneling microscopy; silicene; two

• found a similar height variation using density functional theory (DFT) calculations of the intercalation of a single silicon layer in between two MoS2 layers. These calculations are discussed after the presentation of the experimental results. It is immediately obvious from Figure 1f that the transition

• surface dipoles [65]. These dipoles shift the Fermi level of MoS2 closer to the valence band maximum (p-type). The shift of the Fermi level also leads to a shift in the binding energy of the Mo and S peaks to lower binding energies. Next, we will discuss the results of our density functional theory

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

• energy electron diffraction and core-level photoelectron spectroscopy. Experimental results show that a germanium layer can be formed at a relatively high substrate temperature showing either (3×3) or (√7×√7)R±19.1° reconstructions. First-principles calculations based on density functional theory suggest

• using an Omicron variable temperature STM in the UHV system at Linköping University. All STM images were measured in constant current mode with a tunneling current of 200 pA. First-principles density functional theory (DFT) calculations were used to investigate the atomic structure of the Ge layer on

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

• ) surface is proposed. The model, which is based on first principles density functional theory calculations, features a deformed honeycomb structure directly bonded to the Si(111) surface underneath. Pb atoms stabilize the nanoribbons, as they passivate the uncovered substrate, thus lower the surface energy

• , and suppress the nanoribbon–substrate interaction. The proposed structural model reproduces well all the experimental findings. Keywords: density functional theory (DFT); scanning tunneling microscopy (STM); silicene; Si nanoribbons; Introduction The discovery of the exotic nature of graphene [1][2

• into the physics and chemistry of silicene/substrate systems density functional theory (DFT) calculations have usually been required. In all these cases silicene was reported to be formed in 2D domains with a corrugated hexagonal structure. Nevertheless, not all experiments, most notably on Ag(111

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

• , Izmir, Turkey ICTP-ECAR Eurasian Center for Advanced Research, Izmir Institute of Technology, 35430, Izmir, Turkey 10.3762/bjnano.8.182 Abstract By performing density functional theory (DFT)-based calculations, the performance of α-silicene as oxidation-resistant coating on Ag(111) surface is

• in the presence of absorbed O atom. It appears that single-layer silicene is a quite promising material for ultra-thin oxidation-protective coating applications. Keywords: coating material; density functional theory; oxidization; silicene, silver; Introduction Surface protection against degradation

• 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

Non-intuitive clustering of 9,10-phenanthrenequinone on Au(111)

• Ryan D. Brown,
• Rebecca C. Quardokus,
• Natalie A. Wasio,
• Jacob P. Petersen,
• Angela M. Silski,
• Steven A. Corcelli and
• S. Alex Kandel

Beilstein J. Nanotechnol. 2017, 8, 1801–1807, doi:10.3762/bjnano.8.181

• occurs between the carbonyl and hydrogen atoms of the 4 and 5 positions for each molecule in the row, save the end molecules. This model is in agreement with the density functional theory calculations, which predict a 7.7 Å periodicity for this binding motif, and find it to be more stable than hydrogen

• intermolecular interactions directing the assembly of the rows. It is possible to observe kinks within the rows, which were not present to a noticeable degree in the 9,10-phenanthrenequinone rows. Density functional theory calculations find that the pairwise binding energies are −15.75 kJ/mol and −7.53 kJ/mol

• noted, and used a mechanically-cut Pt/Ir tip. All calculations were performed using the Q-Chem software package. Structures were optimized with density functional theory (DFT) utilizing the B3LYP functional [38][39]. The 6-311++G(3df,3pd) basis set was employed with a Lebedev quadrature containing 100

(Metallo)porphyrins for potential materials science applications

• Lars Smykalla,
• Carola Mende,
• Michael Fronk,
• Pablo F. Siles,
• Michael Hietschold,
• Georgeta Salvan,
• Dietrich R. T. Zahn,
• Oliver G. Schmidt,
• Tobias Rüffer and
• Heinrich Lang

Beilstein J. Nanotechnol. 2017, 8, 1786–1800, doi:10.3762/bjnano.8.180

• of the molecules with each other and accompanying density functional theory calculations, we refer to [44]. This work led to the conclusion that H2TPP(OH)4) forms a nearly complete monolayer on Au(111) and that this single-crystalline metallic surface does not have major influence on the self

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

• , Izmir, Turkey ICTP-ECAR Eurasian Center for Advanced Research, Izmir Institute of Technology, 35430, Izmir, Turkey 10.3762/bjnano.8.175 Abstract Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated

• barriers show that α- and β-silicene are promising platforms for Li-storage applications. Keywords: density functional theory; diffusion; Li atom; silicene; ultra-thin materials; Introduction Following the first synthesis of graphene, the family of two-dimensional (2D) materials have drawn extraordinary

• 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

Transport characteristics of a silicene nanoribbon on Ag(110)

• Ryoichi Hiraoka,
• Chun-Liang Lin,
• Kotaro Nakamura,
• Ryo Nagao,
• Maki Kawai,
• Ryuichi Arafune and
• Noriaki Takagi

Beilstein J. Nanotechnol. 2017, 8, 1699–1704, doi:10.3762/bjnano.8.170

• of ≈1.5 nm width with the zigzag edges. Very recently, pentagonal chain models were proposed for SiNR on Ag(110) [27][28]. In this model, Si atoms constitute a five-membered ring to form a 1D chain. Density functional theory (DFT) calculations have demonstrated that freestanding honeycomb SiNR

Charge transfer from and to manganese phthalocyanine: bulk materials and interfaces

• Florian Rückerl,
• Daniel Waas,
• Bernd Büchner,
• Martin Knupfer,
• Dietrich R. T. Zahn,
• Francisc Haidu,
• Torsten Hahn and
• Jens Kortus

Beilstein J. Nanotechnol. 2017, 8, 1601–1615, doi:10.3762/bjnano.8.160

• in the core-level region, and polarization-dependent studies have often been carried out to study the molecular orientation on substrates. In addition to our experiments we performed calculations within the density functional theory (DFT) framework. We used a recent version of the NRLMOL all-electron

• well as density functional theory based calculations. In Figure 5 we show the PES results in the valence band region. These data clearly illustrate a substantial variation going from pure MnPc to the charge-transfer compound. For pure MnPc our data demonstrate the well-known two peak structure at

• excitation spectrum of these co-evaporated MnPc/F16CoPc films is characterized by a new feature at low energies (about 0.6 eV). Our density functional theory based calculations of the excitation spectrum reveal that this low-energy signal is due to transitions between the states of the dimer related two

Deposition of exchange-coupled dinickel complexes on gold substrates utilizing ambidentate mercapto-carboxylato ligands

• Martin Börner,
• Laura Blömer,
• Marcus Kischel,
• Peter Richter,
• Georgeta Salvan,
• Dietrich R. T. Zahn,
• Pablo F. Siles,
• Maria E. N. Fuentes,
• Carlos C. B. Bufon,
• Daniel Grimm,
• Oliver G. Schmidt,
• Daniel Breite,
• Bernd Abel and
• Berthold Kersting

Beilstein J. Nanotechnol. 2017, 8, 1375–1387, doi:10.3762/bjnano.8.139

• susceptibility measurements (for 7 and 8) and (broken symmetry) density functional theory (DFT) calculations. An S = 2 ground state is demonstrated by temperature-dependent susceptibility and magnetization measurements, achieved by ferromagnetic coupling between the spins of the Ni(II) ions in 7 (J = +22.3 cm−1

• carboxylato bridges within the N3Ni(μ-SR)2(μ1,3-O2CR)NiN3 core, we utilized a breakdown approach in which the carboxylate group was virtually removed to obtain the hypothetical [Ni2(L)]2+ dication, which was subjected to broken symmetry DFT density functional theory calculations. The details of these

• accessible voids) of ≈1000 Å3 attributed to MeCN or EtOH solvate molecules. Only the structure of the complex cation could be identified. Computational details DFT calculations were carried out utilizing density functional theory (DFT). Perdew, Burke and Ernzerhof’s PBE0 hybrid functional [69][70] and

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

• the long-wavelength modes to density-functional results is included. Keywords: graphene; molybdenum disulfide; phonon; silicene; two-dimensional materials; Introduction Phonon spectra in two-dimensional (2D) nanomaterials have almost exclusively been computed using density-functional theory (DFT