PTCDA adsorption on CaF₂ thin films

• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1615–1622, doi:10.3762/bjnano.11.144

• (111) surface with deposition on thicker CaF2/CaF1/Si(111) films. The identification of mostly single molecules on the CaF1/Si(111) interface layer is explained by the presence of atomic-size defects within this layer. Geometry-optimisation calculations using density functional theory reveal a geometry

• theoretically modelled using density functional theory (DFT). A prominent difference of the molecular properties on the different surface areas is the presence of mostly single molecules in CaF1/Si(111) regions, while ultrasmall molecular assemblies are experimentally observed on thicker CaF2 films. A rather

• -tracking system [30]. Image data were acquired in constant-current or constant-height mode while applying a sample bias Ub. Gwyddion [31] was used for the image data analysis. Density functional theory calculations were performed using cp2k (http://www.cp2k.org) [32] and parameters similar to previous

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• Bayesian Optimization Structure Search (BOSS) method as an efficient solution for identifying the structure of non-planar adsorbates. We apply BOSS with density-functional theory simulations to detect the stable adsorbate structures of (1S)-camphor on the Cu(111) surface. We identify the optimal structure

• properties, and ultimately allow us to tune the functionality of advanced materials. Keywords: Bayesian optimization; camphor; Cu(111); density-functional theory; electronic structure; organic surface adsorbates; physical chemistry; structure search; surface science; Introduction Current frontier

• fast to compute, but they cannot accurately model hybrid materials, in which atomic interactions often feature a mixture of covalent and dispersive bonding, with charge transfer and polarization effects. Instead, we must employ quantum mechanical methods, such as density-functional theory (DFT) [12][13

Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)

• Feifei Xiang,
• Tobias Schmitt,
• Marco Raschmann and
• M. Alexander Schneider

Beilstein J. Nanotechnol. 2020, 11, 1516–1524, doi:10.3762/bjnano.11.134

• films on Ir(100) by scanning tunneling microscopy (STM) and density functional theory (DFT). The two substrates differ greatly with respect to their structural and potential-energy landscape corrugation with immediate consequences for adsorption and self-assembly of the molecules studied. On both films

Controlling the electronic and physical coupling on dielectric thin films

• Philipp Hurdax,
• Michael Hollerer,
• Larissa Egger,
• Georg Koller,
• Xiaosheng Yang,
• Anja Haags,
• Serguei Soubatch,
• Frank Stefan Tautz,
• Mathias Richter,
• Alexander Gottwald,
• Peter Puschnig,
• Martin Sterrer and
• Michael G. Ramsey

Beilstein J. Nanotechnol. 2020, 11, 1492–1503, doi:10.3762/bjnano.11.132

• ]. It should be noted that the occupation of the LUMO is predicted to reduce the torsional angle in the molecule, given that it has a bonding character with respect to the phenyl rings (see Figure 3c) [33]. However, this is not a sufficient condition for planarization. Density functional theory (DFT

• angle of 40°. The experimental maps (top left of a and b) are shown in comparison to the maps calculated from the density functional theory orbitals (c) for two orthogonally oriented planar 6P molecules of the LUMO (bottom right of a) and the HOMO (bottom right of b). The geometry for the maximum LUMO

Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on hBN/Cu(111)

• Domenik M. Zimmermann,
• Knud Seufert,
• Luka Ðorđević,
• Tobias Hoh,
• Sushobhan Joshi,
• Tomas Marangoni,
• Davide Bonifazi and
• Willi Auwärter

Beilstein J. Nanotechnol. 2020, 11, 1470–1483, doi:10.3762/bjnano.11.130

• characterizing a family of pyridin-4-ylethynyl-functionalized pyrene derivatives in different environments. UV–vis measurements in toluene solutions revealed absorption at wavelengths consistent with density functional theory (DFT) calculations, while emission experiments showed a high fluorescence quantum yield

Protruding hydrogen atoms as markers for the molecular orientation of a metallocene

• Linda Laflör,
• Michael Reichling and
• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1432–1438, doi:10.3762/bjnano.11.127

• ), Cu(110), and Cu3N/Cu(110) surfaces [20] as well as on the insulator surfaces calcite(104) [21] and CaF2(111) [22]. An eclipsed ferrocene conformation was found to be predominant on the metallic surfaces [20] and on calcite(104) [21]. On CaF2(111) surfaces, density functional theory (DFT) calculations

Atomic defect classification of the H–Si(100) surface through multi-mode scanning probe microscopy

• Jeremiah Croshaw,
• Thomas Dienel,
• Taleana Huff and
• Robert Wolkow

Beilstein J. Nanotechnol. 2020, 11, 1346–1360, doi:10.3762/bjnano.11.119

• will foster further investigation with more robust theoretical frameworks such as by density functional theory. Results and Discussion SPM imaging modes The variability observed in differing scanning probe imaging modes originates from the applied feedback mode, different tunnelling parameters, or the

Structural and electronic properties of SnO₂ doped with non-metal elements

• Jianyuan Yu,
• Yingeng Wang,
• Yan Huang,
• Xiuwen Wang,
• Jing Guo,
• Jingkai Yang and
• Hongli Zhao

Beilstein J. Nanotechnol. 2020, 11, 1321–1328, doi:10.3762/bjnano.11.116

• reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings. Keywords: density functional theory (DFT); doped

• dope SnO2. The calculations were carried out with the CASTEP software. In this paper, density functional theory (DFT) is used to analyze electronic structure and optical properties of SnO2 doped with non-metal elements. Crystal Structure Model and Calculation Method The SnO2 crystal has a tetragonal

• functional theory, crystal structure, electronic structure, and optical properties of SnO2 doped with non-metal elements were theoretically analyzed. The calculation results confirm that the doping caused the crystal lattice to expand. The F-doped SnO2 lattice has the lowest binding energy and is prone to

Straightforward synthesis of gold nanoparticles by adding water to an engineered small dendrimer

• Sébastien Gottis,
• Régis Laurent,
• Vincent Collière and
• Anne-Marie Caminade

Beilstein J. Nanotechnol. 2020, 11, 1110–1118, doi:10.3762/bjnano.11.95

• chemical signal. In addition, it has been shown that the 2JPP coupling constant values decrease when the electron-withdrawing power of the substituents decreases [55]. The density functional theory (DFT) calculations on free and Au-complexed P=N–P=S linkages have shown that a charge is transferred from the

Monolayers of MoS₂ on Ag(111) as decoupling layers for organic molecules: resolution of electronic and vibronic states of TCNQ

• Asieh Yousofnejad,
• Gaël Reecht,
• Nils Krane,
• Christian Lotze and
• Katharina J. Franke

Beilstein J. Nanotechnol. 2020, 11, 1062–1071, doi:10.3762/bjnano.11.91

• , we corroborate this assignment by simulating constant-height dI/dV maps of a free, flat-lying molecule. We first calculated the gas-phase electronic structure using density functional theory (DFT) calculations with the B3PW91 functional and the 6-31g(d,p) basis set as implemented in the Gaussian 09

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• Abstract Recent experiments suggest graphene-based materials as candidates in future electronic and optoelectronic devices. In this paper, we propose to investigate new photodetectors based on graphene nanomeshes (GNMs). Density functional theory (DFT) calculations are performed to gain insight into

Three-dimensional solvation structure of ethanol on carbonate minerals

• Hagen Söngen,
• Ygor Morais Jaques,
• Peter Spijker,
• Christoph Marutschke,
• Stefanie Klassen,
• Ilka Hermes,
• Ralf Bechstein,
• Lidija Zivanovic,
• John Tracey,
• Adam S. Foster and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2020, 11, 891–898, doi:10.3762/bjnano.11.74

• has been investigated theoretically by using both density functional theory (DFT) [12][13] and molecular dynamics (MD) simulations [14][15][16][17]. It has been found that ethanol molecules strongly bind towards calcite (10.4) terraces – even stronger than water [12][14][16][17]. Ethanol molecules

Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO₂

• Lukasz Bodek,
• Mads Engelund,
• Aleksandra Cebrat and
• Bartosz Such

Beilstein J. Nanotechnol. 2020, 11, 821–828, doi:10.3762/bjnano.11.67

• measurements of single molecules reveal the coexistence of two conformations of molecules on the TiO2 surface. Density functional theory-based simulations (DFT) indicate that the difference originates from the position of the tin atom protruding from the molecule plane. The irreversible switching of Sn-up

• [6], CuPc [7][8][9][10], ZnPc [11], FePc [12] and H2Pc [13]), while their nonplanar counterparts such as SnPc have been rarely probed [14]. Spectroscopy studies or density functional theory (DFT) calculations of molecular species adsorbed onto titanium dioxide can be an arduous task, especially for

• Kα) combined with a Scienta EAC2200 Nanosam 570 analyzer. Ti 2p peaks were used for global calibration of the XPS spectra. A Shirley function was used for background correction during XPS data analysis. Calculations were performed by employing density-functional theory (DFT) using the SIESTA code [15

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• indirect bandgaps. Bandgap energy values largely varying from 3.6 eV to 7.1 eV have been reported in the literature [84][85][86]. Theoretical calculations for the h-BN band structure also show significant differences in the eV values. Some density functional theory (DFT) in the local-density-approximation

Quantitative determination of the interaction potential between two surfaces using frequency-modulated atomic force microscopy

• Nicholas Chan,
• Carrie Lin,
• Tevis Jacobs,
• Robert W. Carpick and
• Philip Egberts

Beilstein J. Nanotechnol. 2020, 11, 729–739, doi:10.3762/bjnano.11.60

• mechanics models [22][23][24][25] to allow better visualization of surface interactions. While useful insights can be obtained using fully atomistic simulations, such as molecular dynamics simulations or density functional theory, these techniques are impractical for describing larger contacts with a large

Adsorptive removal of bulky dye molecules from water with mesoporous polyaniline-derived carbon

• Hyung Jun An,
• Jong Min Park,
• Nazmul Abedin Khan and
• Sung Hwa Jhung

Beilstein J. Nanotechnol. 2020, 11, 597–605, doi:10.3762/bjnano.11.47

• adsorbents. The pore size distributions were calculated with nonlocal density functional theory (NLDFT). The hydrophobicity of the studied adsorbents was evaluated by measuring the relative quantities of adsorbed water and n-octane at 30 °C with thermogravimetric analysis (TGA, Perkin-Elmer TGA 4000 system

Atomic-resolution imaging of rutile TiO₂(110)-(1 × 2) reconstructed surface by non-contact atomic force microscopy

• Daiki Katsube,
• Shoki Ojima,
• Eiichi Inami and
• Masayuki Abe

Beilstein J. Nanotechnol. 2020, 11, 443–449, doi:10.3762/bjnano.11.35

• microscopy (STM) [10][11][12], transmission electron microscopy [13][14], and density functional theory (DFT) [15][16][17][18][19]. These studies have determined many surface properties such as structure, local defects, and adsorption sites. The (1 × 1) surface transforms to the (1 × 2) surface by oxygen

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• density functional theory (DFT) study of the adsorption of small Cun (n = 1–4) structures on 2D MoS2 as a model system. We find on a perfect MoS2 monolayer that a single Cu atom prefers an adsorption site above the Mo atom. With increasing nanocluster size the nanocluster binds more strongly when Cu atoms

• character of Cu nanoclusters is preserved. Keywords: copper (Cu); density functional theory (DFT); 2D materials; molybdenum disulfide (MoS2); thin film nucleation; Introduction Since the successful exfoliation of monolayers of graphene by Novoselov et al., 2D materials have gained a large interest in a

• out with density functional theory (DFT) using the Vienna ab initio simulation package (VASP) version 5.4 [34]. It uses 3D periodic boundary conditions and the spin-polarized generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) approximation to the exchange–correlation

Synthesis of highly active ETS-10-based titanosilicate for heterogeneously catalyzed transesterification of triglycerides

• Muhammad A. Zaheer,
• David Poppitz,
• Khavar Feyzullayeva,
• Marianne Wenzel,
• Jörg Matysik,
• Radomir Ljupkovic,
• Aleksandra Zarubica,
• Alexander A. Karavaev,
• Andreas Pöppl,
• Roger Gläser and
• Muslim Dvoyashkin

Beilstein J. Nanotechnol. 2019, 10, 2039–2061, doi:10.3762/bjnano.10.200

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies

• Wenwen Zheng,
• Wei Cao,
• Ziyu Wang,
• Huixiong Deng,
• Jing Shi and
• Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

• -principles calculations. The calculations of the electrical properties of the MoO3 monolayer are performed using density functional theory (DFT) as implemented in the Vienna ab initio simulation package (VASP) code [18][19]. We utilize the generalized gradient approximation (GGA) of the Perdew–Burke

First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• investigate the quantum transport of pure BP devices within the framework of combination of non-equilibrium Green’s function (NEGF) and density functional theory (DFT) [33][34]. The manuscript is organized as follows: In section “Simulation Details”, we show the pure zigzag and armchair BP nanodevices and

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework

• Manuel Souto,
• Joaquín Calbo,
• Samuel Mañas-Valero,
• Aron Walsh and
• Guillermo Mínguez Espallargas

Beilstein J. Nanotechnol. 2019, 10, 1883–1893, doi:10.3762/bjnano.10.183

• electron-donor TTF ligand is studied in detail by means of different spectroscopic techniques and density functional theory (DFT) calculations. Importantly, gas sorption measurements demonstrate that sorption capacity is maintained after encapsulation of fullerenes, whereas the electrical conductivity is

• , respectively). Theoretical calculations In order to get further insight into the donor–acceptor interactions between C60 and the TTF-based MOF, theoretical calculations were performed under the density functional theory (DFT). The MUV-2 framework was modelled as previously described [53], with a high-spin Fe

• calculations were performed under the density functional theory framework. Periodic boundary conditions (PBC) calculations were carried out with the FHI-AIMS (Version 171221) software [57]. MUV-2 was modelled as previously described, with Fe(III) ions in a high-spin d5-configuration. The guest C60 molecule was

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• . We performed the first-principles density functional theory combined with nonequilibrium Green’s function to investigate the interfacial electronic structure, magnetic properties and MR ratio of the device. Results and Discussion Our investigated device is a two-probe device, where Ti2NiAl is

• utilizing a density functional theory (DFT)-based Vienna ab-initio simulation package (VASP) [31][32]. Ti (3d24s2), Ni (3d84s2), Al (3s23p1) and Ag (4d105s1) were chosen to be the valence electron configurations. The exchange-correlation interaction is described by the Perdew–Burke–Ernzerhof (PBE

Upcycling of polyurethane waste by mechanochemistry: synthesis of N-doped porous carbon materials for supercapacitor applications

• Christina Schneidermann,
• Pascal Otto,
• Desirée Leistenschneider,
• Sven Grätz,
• Claudia Eßbach and
• Lars Borchardt

Beilstein J. Nanotechnol. 2019, 10, 1618–1627, doi:10.3762/bjnano.10.157

• -derived carbon materials were investigated by N2 physisorption at −196 °C (Figure 2A), and the calculation of the pore size distributions was carried out under the assumption of slit and cylindrical pore geometry using quenched solid density functional theory (QSDFT; Figure 2B). The sample PU-BM-800 (i.e

• using quenched solid density functional theory (QSDFT) method incorporated into the ASiQwin analysis software (Quantachrome). Micropore volumes were calculated from the cumulative pore volumes at a diameter of 2 nm. Water vapor adsorption measurements were carried out at 25 °C on an Autosorb iQ from

BiOCl/TiO₂/diatomite composites with enhanced visible-light photocatalytic activity for the degradation of rhodamine B

• Minlin Ao,
• Kun Liu,
• Xuekun Tang,
• Zishun Li,
• Qian Peng and
• Jing Huang

Beilstein J. Nanotechnol. 2019, 10, 1412–1422, doi:10.3762/bjnano.10.139

• and pore volume are shown in Table 1. Density functional theory (DFT) mode was undertaken to characterize the porosity of these samples. According to the N2 adsorption–desorption isotherms, we can see that all four samples belong to IV-type isotherms. BiOCl has an H2-type hysteresis loop, while