Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• functional theory (DFT) calculations at different levels of theory to study the transition states (vdW to semiconductor-like states) in Zn clusters. In addition, the approaches used to study the electronic properties, such as ionization potentials (IPs) of zinc, are based on the ∆-SCF methods; for some

• [4][5][6]. The majority of the research work on Zn clusters is focused on the vdW transition for the Zn clusters. For example, Wang et al. [7] investigated it by using the PW91 functional, which suggested that the transition starts from n = 8. Iokibe et al. [8] obtained a similar result using density

Ni, Co, Zn, and Cu metal-organic framework-based nanomaterials for electrochemical reduction of CO₂: A review

• Ha Huu Do and
• Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 904–911, doi:10.3762/bjnano.14.74

• . To gain insights into the reaction pathway and to provide explanations for the observed outcome, the research team employed computational science techniques. Density functional theory (DFT) calculations implied that Co-PMOF possessed the lowest total free energy leading to its superiority as a

Two-dimensional molecular networks at the solid/liquid interface and the role of alkyl chains in their building blocks

• Suyi Liu,
• Yasuo Norikane and
• Yoshihiro Kikkawa

Beilstein J. Nanotechnol. 2023, 14, 872–892, doi:10.3762/bjnano.14.72

• on HOPG has been reported in some cases [44][45][46], but the flat-on orientation is more favorable [47][48][49]. For an example of the flat-on orientation, density functional theory (DFT) calculations revealed the optimized geometry of n-dodecane adsorbed onto C96H24 as a HOPG model (Figure 2a). The

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• dumbbell (LHDS) silicene phases from density functional theory (DFT) calculations: lattice parameters a and b (Å), average cohesive energy Ec (eV/atom), average bond length d (Å), average height h (Å), 2D elastic constants Cij (N/m), 2D Young’s modulus E (N/m), Poisson’s ratio ν, and 2D Kelvin moduli Ki (N

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• can be predicted by density functional theory (DFT) calculations of the conjugated structures. This is an advantage over other carbon materials, even if they are of the same chemical composition [18][19][20][21][22]. We review the recent progress in the material development of conjugated solar

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• bridging/bidentate mixed bonding mode at temperatures over 250 °C and 300 °C [32]. Many studies show that the desired properties and the target thickness of a metalcone MLD film are not actually achieved. To help understand this, first principles density functional theory (DFT) calculations have been

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• examined by means of density functional theory (DFT) calculations. Our results reveal that the properties of 1T′ TMDs are mainly affected by their anions. The disulfides are stiffer and more rigid, diselenides are more brittle. In addition, the 1T′ polytype is softer than 2H TMDs. Comparison with the

• 1T′ structural polytype are systematically investigated by means of first-principles density functional theory (DFT) calculations. Our results demonstrate that the anisotropic mechanical properties of 1T′ TMD materials are greatly affected by their anions. They also show different properties in

Tin dioxide nanomaterial-based photocatalysts for nitrogen oxide oxidation: a review

• Viet Van Pham,
• Hong-Huy Tran,
• Thao Kim Truong and
• Thi Minh Cao

Beilstein J. Nanotechnol. 2022, 13, 96–113, doi:10.3762/bjnano.13.7

• density functional theory (DFT) calculations, trapping experiments, and electron spin resonance measurements (Figure 10). Thus, the impact of intrinsic OVs within SnO2 NPs and the resulting S-scheme heterojunction on the band structure, charge transfer, and photocatalytic activity was presented. The

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• transmission electron microscopy. As SnS and SnSe share a lot in common, both chemically and structurally, an experimental study verified that the π-SnS prototype exists in the form of π-SnSe. The phase stability of π-SnSe is also confirmed by Golan et al. [47]. By using density functional theory (DFT

• ) calculations along with an experimental characterization they concluded that π-SnSe is energetically close to the stable α-SnSe phase. A working solar cell made by a cubic SnS crystalline structure is also reported [48] with optical bandgaps in the range of 1.6 to 1.8 eV [49]. Therefore, it is natural to

Reconstruction of a 2D layer of KBr on Ir(111) and electromechanical alteration by graphene

• Zhao Liu,
• Antoine Hinaut,
• Stefan Peeters,
• Sebastian Scherb,
• Ernst Meyer,
• Maria Clelia Righi and
• Thilo Glatzel

Beilstein J. Nanotechnol. 2021, 12, 432–439, doi:10.3762/bjnano.12.35

• temperature and density functional theory (DFT) calculations. The results suggest that this particular reconstruction of KBr occurs on Ir(111), due to a specific correlation of the lattice parameter. When deposited on a single layer of graphene on the same substrate, the topography of the KBr islands returns

• answer, density functional theory (DFT) calculations have been performed to conclude on the observed structure. As a fundamental consideration, the lattice match for the orientation of KBr to fit the direction of Ir(111) due to was used and several possible periodicities have been considered as

TiO_x/Pt₃Ti(111) surface-directed formation of electronically responsive supramolecular assemblies of tungsten oxide clusters

• Marco Moors,
• Yun An,
• Agnieszka Kuc and
• Kirill Yu. Monakhov

Beilstein J. Nanotechnol. 2021, 12, 203–212, doi:10.3762/bjnano.12.16

• supramolecular structures. It is noteworthy that individual W3O9 clusters, according to previous density functional theory (DFT) calculations [11], are characterized by the most stable six-membered ring structure with D3h symmetry. It consists of oxygen-bridged tungsten atoms with two additional terminal oxygen

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

• ) calculations for the isolated molecule indicate that the torsional angle changes from 35 to only 20° upon the formation of the anion. Presumably, the electrostatic interaction of the charged molecules with the substrate completes the planarization. In summary these results suggest that MgO films prepared under

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

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

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

• [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

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

Imaging the surface potential at the steps on the rutile TiO₂(110) surface by Kelvin probe force microscopy

• Masato Miyazaki,
• Huan Fei Wen,
• Quanzhen Zhang,
• Yuuki Adachi,
• Jan Brndiar,
• Ivan Štich,
• Yan Jun Li and
• Yasuhiro Sugawara

Beilstein J. Nanotechnol. 2019, 10, 1228–1236, doi:10.3762/bjnano.10.122

• steps running along the [001], , and directions were observed [32][33][34][35], as shown in Figure 1. Density functional theory (DFT) calculations have provided the step configurations and their relative stabilities [36][37][38]. The steps have two types of structures: steps terminated with bridging

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

• Sr content was undertaken. In particular, high-resolution transmission electron microscopy and Raman spectroscopy served as the main experimental tools to analyze these new nanotubes. Density functional theory (DFT) calculations were used to study the chemical bonding and the stability of the SrxLa1

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

• greatly improved the performance of Li–S batteries [22]. MoS2 has been used as anchoring material for LPSs to enhance the performance of Li–S batteries, when it is embedded into a sulfur-rich matrix cathode [23]. However, density functional theory (DFT) calculations showed that the LPSs are weakly bound

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

• Qianyi Cui,
• Gangqiang Qin,
• Weihua Wang,
• Lixiang Sun,
• Aijun Du and
• Qiao Sun

Beilstein J. Nanotechnol. 2019, 10, 540–548, doi:10.3762/bjnano.10.55

• ), including Sc to Zn, Mo, Ru, Rh, Pd and Ag, supported on a boron nitride (BN) monolayer with boron vacancies, were investigated as electrocatalysts for the CO2 reduction reaction (CRR) using comprehensive density functional theory (DFT) calculations. The results demonstrate that a single-Mo-atom-doped boron

• (TM = Sc to Zn, Mo, Rh, Ru, Pd and Ag) anchored on the boron vacancy in a BN monolayer as electrocatalysts for CO2 conversion through comprehensive density functional theory (DFT) calculations. Based on the calculated results, single Mo doped onto a BN (Mo-doped BN) monolayer was selected as the

Absence of free carriers in silicon nanocrystals grown from phosphorus- and boron-doped silicon-rich oxide and oxynitride

• Daniel Hiller,
• Julian López-Vidrier,
• Keita Nomoto,
• Michael Wahl,
• Wolfgang Bock,
• Tomáš Chlouba,
• František Trojánek,
• Sebastian Gutsch,
• Margit Zacharias,
• Dirk König,
• Petr Malý and
• Michael Kopnarski

Beilstein J. Nanotechnol. 2018, 9, 1501–1511, doi:10.3762/bjnano.9.141

• -atoms for samples with 0.6–0.7 atom % P. It appears more consistent with the available data that P-induced defects (e.g., from interstitial P in the Si NCs or SiOx:P-related states at the surface) cause the PL quenching, as supported by density functional theory (DFT) calculations [29][41]. In that

Chemistry for electron-induced nanofabrication

• Petra Swiderek,
• Hubertus Marbach and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2018, 9, 1317–1320, doi:10.3762/bjnano.9.124

• that includes multilayer precursor coverage to describe FEBID processes at lower temperatures or with less volatile precursors [30]. Using density functional theory (DFT) calculations, new light was also shed on an experimentally well investigated precursor, namely (CH3–C5H4)Pt(CH3)3. The interaction