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

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

• 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

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

• functional theory (DFT) level with B3LYP functional [35] with all electron and triple-ζ polarized basis sets in vacuum [36], leading to W–C and C–O bond lengths of 2.069 Å and 1.144 Å (1.141 Å from [15]), respectively. The metal bond length is slightly overestimated with respect to previous results yielding

• accuracy of the cross section is estimated to be better than ±5%. Only when the sample absorbs very weakly (I0 ≈ It), does the error increase as a percentage of the measured cross section. Computational details The structure of W(CO)6 has been fully optimized under the Oh symmetry constraint at the density

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

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

• 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

• 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

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

• 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

• , 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

• ), support the scenario of silicene formation, mainly due to a problem with electronic properties. Therefore there is still a significant amount of skepticism about this issue. In many cases density functional theory (DFT) calculations were required to get more detailed information on what structures have

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

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

• 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

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

• Li are presented in the section “Results and Discussion”. Lastly, we conclude our results in section “Conclusion”. Results and Discussion Computational methodology The present calculations were performed using density functional theory (DFT) and the projector-augmented wave (PAW) method, as

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

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

• 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

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