Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• detailed density functional theory calculations with dispersion correction and on-site Coulomb interaction (DFT(D) + U) to investigate CO2 activation on ψ-graphene and its hydrogenated forms for their application in the electrochemical conversion of CO2 [43]. Faghihnasiri et al. have performed DFT

Local work function on graphene nanoribbons

• Daniel Rothhardt,
• Amina Kimouche,
• Tillmann Klamroth and
• Regina Hoffmann-Vogel

Beilstein J. Nanotechnol. 2024, 15, 1125–1131, doi:10.3762/bjnano.15.91

• density functional theory calculations, which verify that the maps reflect the doping of the nanoribbons. Our results help to understand the relation between atomic structure and electronic properties both in high-resolution images and in the distance dependence of the LCPD. Keywords: graphene

Directed growth of quinacridone chains on the vicinal Ag(35 1 1) surface

• Niklas Humberg,
• Lukas Grönwoldt and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2024, 15, 556–568, doi:10.3762/bjnano.15.48

• the azimuthal orientations of the chains relative to the step edges [37]. The chains of NDCA grow along the [10] direction of the substrate and are, thus, orthogonal to the direction of the step edges, which are oriented along the [01] direction. Density functional theory calculations have shown that

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

Beilstein J. Nanotechnol. 2023, 14, 434–453, doi:10.3762/bjnano.14.35

• . Foster, Kawai, and co-workers have investigated the zero-bias peak at the center of an armchair-type graphene nanoribbon on a AuSix/Au(111) surface using a combination of low-temperature scanning tunneling microscopy/spectroscopy and density functional theory calculations [116]. The zero-bias peak at the

Impact of device design on the electronic and optoelectronic properties of integrated Ru-terpyridine complexes

• Max Mennicken,
• Sophia Katharina Peter,
• Corinna Kaulen,
• Ulrich Simon and
• Silvia Karthäuser

Beilstein J. Nanotechnol. 2022, 13, 219–229, doi:10.3762/bjnano.13.16

• was verified by infrared reflection absorption spectroscopy (IRRAS) and surface-enhanced Raman spectroscopy in combination with density functional theory calculations, as well as variable angle spectroscopic ellipsometry. Based on this wire formation protocol the on-chip preparation of Ru(TP)2-complex

PTCDA adsorption on CaF₂ thin films

• Philipp Rahe

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

• -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

Pure and mixed ordered monolayers of tetracyano-2,6-naphthoquinodimethane and hexathiapentacene on the Ag(100) surface

• Robert Harbers,
• Timo Heepenstrick,
• Dmitrii F. Perepichka and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2019, 10, 1188–1199, doi:10.3762/bjnano.10.118

• structure is very similar to that formed by TTT and TNAP on the Au(111) surface [17]. We propose that the charge transfer from the TTT and the HTPEN to the TNAP is thus also similar. For TTT and TNAP the details were derived from density functional theory calculations in ref. [17]. In addition, the mixed

Synthesis and characterization of quaternary La(Sr)S–TaS₂ misfit-layered nanotubes

• Marco Serra,
• Erumpukuthickal Ashokkumar Anumol,
• Dalit Stolovas,
• Iddo Pinkas,
• Ernesto Joselevich,
• Reshef Tenne,
• Andrey Enyashin and
• Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

• spectroscopy. Density functional theory calculations were carried out to support the experimental observations. Keywords: aberration-corrected STEM; DFT; misfit-layered compounds; nanotubes; Raman spectroscopy; Introduction Since their discovery in 1992 [1], inorganic nanotubes (INTs) have attracted the

Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• batteries has been demonstrated as an effective way to overcome the shuttle effect and enhance the cycling stability. In this work, the anchoring effects of 2H-MoS2 and 1T'-MoS2 monolayers for Li–S batteries were investigated by using density functional theory calculations. It was found that the binding

Polymorphic self-assembly of pyrazine-based tectons at the solution–solid interface

• Achintya Jana,
• Puneet Mishra and
• Neeladri Das

Beilstein J. Nanotechnol. 2019, 10, 494–499, doi:10.3762/bjnano.10.50

• recent density functional theory calculations indicated that for molecules with pyridine pendants on HOPG substrates, the molecule–substrate interaction energy can become comparable or even exceed the intermolecular interaction energy [24]. Although the molecular surface densities for the two polymorphs

Nitrous oxide as an effective AFM tip functionalization: a comparative study

• Taras Chutora,
• Bruno de la Torre,
• Pingo Mutombo,
• Jack Hellerstedt,
• Jaromír Kopeček,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2019, 10, 315–321, doi:10.3762/bjnano.10.30

• coating with Au. Experimental data were analyzed using WSxM software [40]; all models were visualized using Vesta software [41]. DFT calculations We performed density functional theory calculations using the FHI-AIMS code [42] to study the interaction of N2O with the Au(111) surface. We have used a 6 × 6

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

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

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

• intercalates it is interesting to scrutinize if there are possibilities to grow a 2D layer in between two layers of MoS2. Our density functional theory calculations show that 2D silicon clusters intercalated between MoS2 layers are stable. (a) STM image of pristine MoS2 taken prior to the deposition of Si. The

• 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

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

• around 400 K for 5 min. Density functional theory calculations were performed within the Perdew–Burke–Ernzerhof (PBE) [48] generalized gradient approximation (GGA) using projector-augmented-wave potentials, as implemented in the VASP (Vienna ab initio simulation package) [49][50]. The plane wave energy

• functional theory calculations, we have proposed a structural model of the nanoribbons. The model features a deformed honeycomb lattice in the reversed AB registry with the top Si(111) layer, and the presence of Si atoms sticking out from the surface, which are visible as bright protrusions in the STM

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

(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

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

• 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

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

• density functional theory calculations, we demonstrated the features of the interaction of graphene with cadmium, mercury and lead atoms and the strong sensitivity of the electronic properties of pristine graphene (such as energy gap, binding energy, ionization potential and work function) to incoming

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

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

• 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

• step contribution becomes less dominant so that the spectra should become more similar to the one on Pb(100). Conclusion The structural, electronic and vibrational properties of water layers on flat and stepped Pb surfaces have been studied using density functional theory calculations. On Pb(111) and

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