Understanding nanoparticle flow with a new in vitro experimental and computational approach using hydrogel channels

• Armel Boutchuen,
• Dell Zimmerman,
• Abdollah Arabshahi,
• John Melnyczuk and
• Soubantika Palchoudhury

Beilstein J. Nanotechnol. 2020, 11, 296–309, doi:10.3762/bjnano.11.22

• different dimension scales of the NPs and the vascular network [18][19][20]. These simulations can essentially be categorized on the basis of details in the physics used to define and model the system [5]. Ab initio quantum mechanical simulations represent the highest level of detail, but are most

Deterministic placement of ultra-bright near-infrared color centers in arrays of silicon carbide micropillars

• Stefania Castelletto,
• Abdul Salam Al Atem,
• Faraz Ahmed Inam,
• Hans Jürgen von Bardeleben,
• Sophie Hameau,
• Ahmed Fahad Almutairi,
• Gérard Guillot,
• Shin-ichiro Sato,
• Alberto Boretti and
• Jean Marie Bluet

Beilstein J. Nanotechnol. 2019, 10, 2383–2395, doi:10.3762/bjnano.10.229

• nanowire detector with 80% quantum efficiency, and the DWF is 5%. The ZFS is 1.2–1.4 GHz in the ground state and 0.75–0.95 GHz in excited states. Both VSi and VSiVC have been proved to be useful for a high-fidelity spin–photon interface [6][27]. PL spectroscopy and EPR measurements combined with ab initio

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

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

• 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

Direct observation of oxygen-vacancy formation and structural changes in Bi₂WO₆ nanoflakes induced by electron irradiation

• Hong-long Shi,
• Bin Zou,
• Zi-an Li,
• Min-ting Luo and
• Wen-zhong Wang

Beilstein J. Nanotechnol. 2019, 10, 1434–1442, doi:10.3762/bjnano.10.141

• the wide lattice fringes in Figure 4c1 suggests that it crystallized in a cubic or a tetragonal phase. The diffraction peak at 3.738 Å was constrained as (110) during the indexing process. Six diffraction peaks extracted from its diffractogram pattern (Table 1) were used to perform ab initio indexing

• : breaking of bonds in the Bi–O layers induced by electron-beam irradiation, relaxation of W–O layers and reconstruction of the WO3 phase. List of diffraction peaks used to perform ab initio indexing of the wide lattice fringes. Note: the characteristic diffraction spot at 3.738 Å was constrained to (110) in

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

• Alexey V. Shaposhnik,
• Dmitry A. Shaposhnik,
• Sergey Yu. Turishchev,
• Olga A. Chuvenkova,
• Stanislav V. Ryabtsev,
• Alexey A. Vasiliev,
• Xavier Vilanova,
• Francisco Hernandez-Ramirez and
• Joan R. Morante

Beilstein J. Nanotechnol. 2019, 10, 1380–1390, doi:10.3762/bjnano.10.136

• composition and the structure of the material surface layer to be obtained, sometimes accompanied by ab initio calculations [41][42]. According to the dipole selection rules Sn M4,5 (3d) XANES spectra represent transitions from core 3d states to free p- and f-states in the conduction band. Oxygen K (1s

Green fabrication of lanthanide-doped hydroxide-based phosphors: Y(OH)₃:Eu³⁺ nanoparticles for white light generation

• Tugrul Guner,
• Anilcan Kus,
• Mehmet Ozcan,
• Aziz Genc,
• Hasan Sahin and
• Mustafa M. Demir

Beilstein J. Nanotechnol. 2019, 10, 1200–1210, doi:10.3762/bjnano.10.119

• electronic properties of Y(OH)3 crystals, density functional theory-based calculations were also performed using the projector augmented wave (PAW) potentials as implemented in the Vienna ab initio simulation package (VASP) [44][45][46][47]. For the exchange-correlation part of the functional, the

Electronic properties of several two dimensional halides from ab initio calculations

• Mohamed Barhoumi,
• Ali Abboud,
• Lamjed Debbichi,
• Moncef Said,
• Torbjörn Björkman,
• Dario Rocca and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2019, 10, 823–832, doi:10.3762/bjnano.10.82

• quantum antiferromagnets TiOCl and TiOBr. Durig et al. [30][31] have investigated the vibrational properties and Raman intensities (RI) of several bulk oxyhalides CrOX (where X = F, Cl) using ab initio calculations. Additionally, Zhang et al. [32] have studied the stability of bulk BiOX compounds by

• , In, La), the chlorides (XOCl and X′FCl with X = Ac, Al; X′ = Ba, Bi), and the iodides (XOI with X = Bi, La, Sc, Y). Computational Details Our present investigation of the electronic properties of the 2D halides employs density functional theory (DFT) as implemented in the Vienna ab initio simulation

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

• Li–S batteries. Simulation Details The same simulation method and models of [26] were used in the present work. All spin-polarized DFT calculations were performed with the Vienna ab initio simulation package (VASP) [42] plane-wave simulations. Electron–ion interaction and electron exchange

Hydrophilicity and carbon chain length effects on the gas sensing properties of chemoresistive, self-assembled monolayer carbon nanotube sensors

• Juan Casanova-Cháfer,
• Carla Bittencourt and
• Eduard Llobet

Beilstein J. Nanotechnol. 2019, 10, 565–577, doi:10.3762/bjnano.10.58

• temperature. The extent of energy exchange between gas molecules and the surface of the sensors depends on surface rigidity and mass and also on the forces between the impinging gas molecules and the surface functional groups. Morris and co-workers employed ab initio calculations to estimate the interaction

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• give rise to interatomic forces) and take the forces as coming from parameterised equations that only depend on the interatomic distances. This is typically called a force-field simulation. A more accurate method would be obtained by using ab initio calculations that take into account both the nuclear

• and the electronic degrees of freedom. But these ab initio calculations are computationally very expensive and thus are not suitable for our purpose. The simulation we discuss in this article is only made for metallic systems, so in this case all the atoms involved are Au atoms. Here a semi-empirical

Silicene, germanene and other group IV 2D materials

• Patrick Vogt

Beilstein J. Nanotechnol. 2018, 9, 2665–2667, doi:10.3762/bjnano.9.248

• 2D layer properties, for example, via chemical functionalization or external fields. This could be efficiently utilized in a transistor, where the electronic band gap can then be tuned by the electric field applied perpendicular to the lattice plane. As an example, ab initio calculations have shown

Improved catalytic combustion of methane using CuO nanobelts with predominantly (001) surfaces

• Qingquan Kong,
• Yichun Yin,
• Bing Xue,
• Yonggang Jin,
• Wei Feng,
• Zhi-Gang Chen,
• Shi Su and
• Chenghua Sun

Beilstein J. Nanotechnol. 2018, 9, 2526–2532, doi:10.3762/bjnano.9.235

• approximation (GGA) [29] together with the functional by Perdew, Burke, and Ernzerhof [30], which was embedded in the Vienna Ab-Initio Simulation Package [31]. The calculation was carried out with a kinetic cutoff energy of 380 eV, with the use of the projector augmented wave (PAW) method. The k-space was

Surface energy of nanoparticles – influence of particle size and structure

• Dieter Vollath,
• Franz Dieter Fischer and
• David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• particle size. Different approaches, such as classical thermodynamics calculations, molecular dynamics simulations, and ab initio calculations, exist to predict this quantity. Generally, considerations based on classical thermodynamics lead to the prediction of decreasing values of the surface energy with

• be expected by the formation of a disordered or quasi-liquid layer at the surface. The atomistic approach, based either on molecular dynamics simulations or ab initio calculations, generally leads to values with an opposite tendency. However, it is shown that this result is based on an insufficient

• particle size is found. The main conclusion of this work is that surface energy values for the equivalent bulk materials should be used if detailed data for nanoparticles are not available. Keywords: ab initio calculations; classical thermodynamics; molecular dynamics simulation; surface energy; surface

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

• , only small particles adhere to the sublinear superlubric scaling law, while larger particles show a linear scaling between friction and area, equivalent to a constant shear stress [100]. This can be explained by an enhanced interaction between the Sb atoms and the substrate, as was found by ab initio

• interface [50][51]. Moreover, recent studies have highlighted that structural lubricity can also be observed for nanoparticle systems under ambient conditions. More specifically, a sublinear dependence of friction on the area was found both for gold [47] (Figure 2) and platinum particles [48] on HOPG. Ab

• initio simulations additionally elucidated how interface contamination is prevented by sufficiently large energy barriers and how absolute friction values are compatible with the atomic interactions upon application of the scaling laws. A recent study has pointed out that mechanical cleaning of

The inhibition effect of water on the purification of natural gas with nanoporous graphene membranes

• Krzysztof Nieszporek,
• Tomasz Pańczyk and
• Jolanta Nieszporek

Beilstein J. Nanotechnol. 2018, 9, 1906–1916, doi:10.3762/bjnano.9.182

• interesting review on carbon- and nitrogen-based materials [10]. Hauser and Schwerdtfeger [11] studied theoretically the ability of functionalized graphene nanopores to separate methane from air. Recently, Guerrero-Avilés and Orellana performed ab initio MD simulations to study the interactions between

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

• implemented in the Vienna ab initio simulation package (VASP) [60][61] within the framework of the projector augmented wave method [62]. Electron exchange–correlation was described with the generalized gradient approximation (GGA) within the Perdew–Burke–Ernzerhof (PBE) functional [63]. An energy cutoff of

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

• NO, NO2 adsorbed on monolayer XS2 (X = Mo, W) are performed using DFT within generalized gradient approximation (GGA) of the Perdew–Burke–Ernzerhof (PBE) functional, as implemented in the Vienna ab initio simulation package (VASP) [34][35][36]. To study 2D systems under the periodic boundary

• meV and 3 Å, suggesting that water is physically adsorbed on the surface of the WS2 nanosheet. Monolayer MoS2 [38] and multilayer MoS2 field effect transistors [17] for sensing NO at room temperature have been fabricated experimentally. In this work, the ab initio molecular dynamics simulations at

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

• . 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

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

• categories: those making use of plane-waves and those using localized orbitals. Arguably, the most reliable implementations of SOC can be found in the code FLEUR [11] and also in codes such as Vienna Ab initio Simulation Package [12] (VASP) or QuantumEspresso [13][14] (QE), all of them employing plane-waves

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

• probe microscopy, optical spectroscopy (photoluminescence and Raman) and ab initio calculations. The graphene/RA interaction induces the formation of a well-organized π-conjugated self-assembled monolayer (SAM) at the interface. Such structural organization leads to the high optical emission efficiency

• monolayers across the graphene surface (Figure 1c, Figure 2b,d). Besides molecular structural configuration, the charge transfer within the graphene/RA hybrid has also been estimated via ab initio calculations. The results indicate that electrons are transferred from graphene to RA molecules, resulting in p

• estimated via Raman scattering experiment is of order of 1013 cm−2, consistent with the value predicted from ab initio calculations. Conclusion Organic semiconductor dyes and 2D materials are classes of materials which have enormous potential applications by themselves. The possibility of creating hybrid

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

• substrates, (C5H4CH3)Pt(CH3)3 precursor molecules, and the combined substrate/precursor molecule system were performed using the projector augmented wave (PAW) method [15][16] as implemented in the Vienna ab initio simulation package (VASP-5.2.11) [17][18][19]. The generalized gradient approximation in the

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

• , the peaks presented at 44.8° and 52.3° are assigned to the (111) and (002) diffraction peaks of Au in the interdigitated electrodes. Simulation of interaction between gas molecules and hybrid ZnO NRs/NCD sensor structure In order to better understand the gas sensor measurements, ab initio simulations

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

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

• calculations were performed using a slightly modified version of the Vienna ab initio simulation package VASP [27][28][29][30]. Projector-augmented wave (PAW) pseudo-potential [31][32], as well as the exchange–correlation functional proposed by Perdew–Burke–Ernzerhof (PBE) in the framework of the generalized