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

• /bjnano.15.28 Abstract The structural and electronic properties of zinc clusters (Znn) for a size range of n = 2–15 are studied using density functional theory. The particle swarm optimization algorithm is employed to search the structure and to determine the ground-state structure of the neutral Zn

• literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Г0(1) correction for a few smaller clusters, which provides a better estimation of the

• decreases. Bulk zinc has metallic characteristics because of the overlap of the s and p orbitals. In the past, Zn clusters have been analyzed both experimentally and theoretically, where the studies were mainly conducted to determine the stability and electronic properties of the zinc cluster ground state

Graphene removal by water-assisted focused electron-beam-induced etching – unveiling the dose and dwell time impact on the etch profile and topographical changes in SiO₂ substrates

• Aleksandra Szkudlarek,
• Jan M. Michalik,
• Inés Serrano-Esparza,
• Zdeněk Nováček,
• Veronika Novotná,
• Piotr Ozga,
• Czesław Kapusta and
• José María De Teresa

Beilstein J. Nanotechnol. 2024, 15, 190–198, doi:10.3762/bjnano.15.18

• extraordinary mechanical and electronic properties. Although many years have passed since its discovery, manipulating single graphene layers is still challenging using standard resist-based lithography techniques. Recently, it has been shown that it is possible to etch graphene directly in water-assisted

Spatial variations of conductivity of self-assembled monolayers of dodecanethiol on Au/mica and Au/Si substrates

• Julian Skolaut,
• Jędrzej Tepper,
• Federica Galli,
• Wulf Wulfhekel and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2023, 14, 1169–1177, doi:10.3762/bjnano.14.97

• SAM by the tip during imaging. Studies of the extent and type presented here can be used as the basis for well-founded statements concerning electronic properties such as the current–voltage characteristics of the molecular SAM. To this purpose, the characteristics should only be averaged over

Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

• displacements due to significant mismatch. Finally, analyzing the electronic properties, we demonstrate that Au/Ge systems have metallic character, but covalent-like bonding states between interfacial Ge and Au atoms are also present. Keywords: Au/Ge heterostructures; density functional theory; electronic

• microscopy image [23] one can identify the Au-hcp plane parallel to Ge substrate as (010). We discuss the optimized structures and defects that could stabilize the interface. Finally, we demonstrate the electronic properties of Au/Ge junctions and the formation of Ge–Au bonds at the interface. The Appendices

• this heterostructure. Electronic structure Here we discuss electronic properties of the optimized defect-free Au/Ge interface structures investigated in the previous section, that is, the variants C and D of the Au-fcc(011)/Ge(001) interface and the Au-hcp(010)/Ge(111) heterostructure shown in Figure

Dual-heterodyne Kelvin probe force microscopy

• Benjamin Grévin,
• Fatima Husainy,
• Dmitry Aldakov and
• Cyril Aumaître

Beilstein J. Nanotechnol. 2023, 14, 1068–1084, doi:10.3762/bjnano.14.88

• depositing caesium lead halide perovskite nanosheets (NSs) on a highly oriented pyrolytic graphite (HOPG) substrate. Lead halide perovskites have emerged recently as materials with unique optical and electronic properties, such as high absorption coefficients, high defect tolerance, and charge mobility. Due

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

• Akeem Adeyemi Oladipo,
• Saba Derakhshan Oskouei and
• Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

• , environmental, food safety, and health analyses. They have exceptional physico-chemical and opto-electronic properties, a high surface area-to-volume ratio, and their surfaces are easy to functionalize. Additionally, compared to their bulk counterparts, nanomaterials are particularly sensitive to changes in

• already described, the following is a brief outline of some of the desirable qualities of MOFs that are required for developing opto-electrochemical sensors. Electronic properties: Electrostatic potential, density of states, electron density, bandgap, and conductivity are some of a MOF’s crucial

• conductive porous materials has only recently come to light. Recent research has demonstrated that the nature of metal clusters, their size, and the kind of organic linkers all affect the MOFs’ electronic properties [80][81]. To clarify the electrical properties of MOFs, Kuc et al. [80] used tight-binding

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

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

• bandgap engineering of porous graphene nanoribbons via their width and edge arrangement, periodic nanostructures provide a means to control the electronic properties of graphene nanoribbons. Ma, Tan, Wang, and co-workers have synthesized 5,8-dibromopicene on Au(111) surfaces via trans- and cis-coupling to

• . Nanoarchitectonics of graphene nanoribbon heterojunctions has the potential to be a major technological breakthrough because of the rational design and by virtue of the extraordinary structural and electronic properties of such heterojunctions. However, graphene nanoribbon heterojunction structures made by bottom-up

• on-surface synthetic nanoarchitectonics. Coronoids are compounds possessing both polycyclic aromatic macrocycles and defined cavities. Because of their unique electronic structures, they receive much attention. The electronic properties of these nanoporous graphene-like compounds are modified through

Bismuth-based nanostructured photocatalysts for the remediation of antibiotics and organic dyes

• Akeem Adeyemi Oladipo and
• Faisal Suleiman Mustafa

Beilstein J. Nanotechnol. 2023, 14, 291–321, doi:10.3762/bjnano.14.26

• visible in Bi nanowires with a diameter of around 1–3 nm, but as the diameter increased, they became less visible because of the intense quantum confinement effect. In addition to the electronic properties of Bi, its outstanding optical properties have a big impact on how effective it is as a

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• properties [3][4][5]. Moreover, as-synthesized SWCNTs typically possess a wide range of diameters and chiralities, leading to an inhomogeneous distribution of optical and electronic properties [5]. Nevertheless, most SWCNT applications, including thin-film electronics, require individual constituent parts

Photoelectrochemical water oxidation over TiO₂ nanotubes modified with MoS₂ and g-C₃N₄

• Phuong Hoang Nguyen,
• Thi Minh Cao,
• Tho Truong Nguyen,
• Hien Duy Tong and
• Viet Van Pham

Beilstein J. Nanotechnol. 2022, 13, 1541–1550, doi:10.3762/bjnano.13.127

• expensive synthesis equipment [29][36][37][38]. In this study, we compare properties and PEC water splitting efficiency of TNAs combined with the typical 2D materials MoS2 and g-C3N4 obtained with the same synthesis procedure. Insightful studies about optical and electronic properties have been conducted to

LED-light-activated photocatalytic performance of metal-free carbon-modified hexagonal boron nitride towards degradation of methylene blue and phenol

• Nirmalendu S. Mishra and
• Pichiah Saravanan

Beilstein J. Nanotechnol. 2022, 13, 1380–1392, doi:10.3762/bjnano.13.114

• agate mortar pestle to form a uniform white mixture. The bandgap could be regulated by the amount of carbon substituted into the lattice sites, with higher concentration of C atoms leading to better light harvesting and electronic properties [17][18]. Thus, the amount of glucose utilized for this study

• utilization property. Electronic properties and zeta potential The electronic properties exhibited by as-synthesized samples were also studied through light-induced EPR measurements. The Figure 4a demonstrates EPR spectra of MBN-25, MBN-50, and MBN-80. The samples exhibit single Lorentzian lines which can be

Enhanced electronic transport properties of Te roll-like nanostructures

• E. R. Viana,
• N. Cifuentes and
• J. C. González

Beilstein J. Nanotechnol. 2022, 13, 1284–1291, doi:10.3762/bjnano.13.106

• ][27]. This model has been successfully used to analyze the electronic properties of single semiconductor NWs of different cross sections and materials such as ZnO [27], SnO2 [16][19], and GaAs [17][18][28]. In this case, the calculations were done using μh = gmL2/(VdsCox) and p = 1/(eρμh), where gm

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

• deposition of conformal and smooth films with a controlled thickness at Angstrom level [3][9]. The advantages offered by hybrid organic–inorganic MLD films are that they are ultrathin films with high flexibility, have tunable properties and excellent mechanical and electronic properties resulting from the

Recent advances in green carbon dots (2015–2022): synthesis, metal ion sensing, and biological applications

• Aisha Kanwal,
• Naheed Bibi,
• Sajjad Hyder,
• Arif Muhammad,
• Hao Ren,
• Jiangtao Liu and
• Zhongli Lei

Beilstein J. Nanotechnol. 2022, 13, 1068–1107, doi:10.3762/bjnano.13.93

Spindle-like MIL101(Fe) decorated with Bi₂O₃ nanoparticles for enhanced degradation of chlortetracycline under visible-light irradiation

• Chen-chen Hao,
• Fang-yan Chen,
• Kun Bian,
• Yu-bin Tang and
• Wei-long Shi

Beilstein J. Nanotechnol. 2022, 13, 1038–1050, doi:10.3762/bjnano.13.91

• Bi2O3/MIL101(Fe) heterojunction [57]. In the C 1s spectrum (Figure 4d), peaks at 284.8, 285.6, and 288.8 eV can be assigned to the carbon atom bond (C–C) in the benzoic rings and carbon organic linkers (C–O and O–C=O) of the H2BDC ligand, respectively [37]. Optical and electronic properties To

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• Fe but with two more electrons in the d shell than Fe. It is thus expected that a Ni-doped ZrO2 matrix (i.e., NixZr1−xO2) may have electronic properties different from Fe-doped zirconia. We note that zirconia has two stable phases, that is, monoclinic baddeleyite and a cubic distorted fluorite

• enable us to investigate the effect of disorder on the structures and electronic properties of Ni-doped zirconia. X-ray absorption near-edge structure (XANES) offers a deep insight into the electronic structure of materials as we shall show in the following sections. XANES calculation The XANES spectra

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• Fullerene (C60) has been deposited in ultrahigh vacuum on top of a zinc tetraphenylporphyrin (ZnTPP) monolayer self-assembled on a Fe(001)–p(1 × 1)O substrate. The nanoscale morphology and the electronic properties of the C60/ZnTPP/Fe(001)–p(1 × 1)O heterostructure have been investigated by scanning

• materials possessing antithetic electronic and structural properties. In this frame, the molecule–metal interaction arising at the interface plays a crucial role in determining the morphology and the electronic properties of the hybrid organic/inorganic system. With regard to the structural aspects, a

• ascribed to charge transfer from ZnTPP to the Fe(001)–p(1 × 1)O substrate. When 1 ML of C60 is added, the variation of the work function is within the experimental error, indicating a negligible charge transfer on the surface region upon C60 adsorption. The electronic properties of C60 adsorbed on ZnTPP

A nonenzymatic reduced graphene oxide-based nanosensor for parathion

• Sarani Sen,
• Anurag Roy,
• Ambarish Sanyal and
• Parukuttyamma Sujatha Devi

Beilstein J. Nanotechnol. 2022, 13, 730–744, doi:10.3762/bjnano.13.65

• GO. The SEM micrograph of ERGO (Figure 3G) also shows graphene sheet exfoliated layers compared to GO (Figure 3F). The FESEM image also depicts the flaked nanostructure of RGO (Figure 3H). Electrochemical characterization of the modified electrode The electronic properties of graphene materials

Revealing local structural properties of an atomically thin MoSe₂ surface using optical microscopy

• Lin Pan,
• Peng Miao,
• Anke Horneber,
• Alfred J. Meixner,
• Pierre-Michel Adam and
• Dai Zhang

Beilstein J. Nanotechnol. 2022, 13, 572–581, doi:10.3762/bjnano.13.49

• fascinating optical and electronic properties [1]. In particular, the optical absorption, direct bandgap, and broken inversion symmetry of 2D transition-metal dichalcogenide (2D-TMDC) monolayers make these materials promising candidates for light-emitting diodes, photodetectors, field-effect transistors

• effects strongly influence the optical and electronic properties of 2D-TMDC materials. Optical second harmonic generation (SHG) spectroscopy has been recently used to study the presence of mid-gap states in the electronic band structure of WS2 flakes, which are induced by sulfur vacancies [14]. In

• defect-induced band bending of the conduction band at K and Q states in few-layer MoS2 [9][10]. All in all, structural irregularities play a crucial role in the modification of the electron band structure in 2D-TMDCs, further ruling their optical and electronic properties. Therefore, the relationship

Zinc oxide nanostructures for fluorescence and Raman signal enhancement: a review

• Ioana Marica,
• Fran Nekvapil,
• Maria Ștefan,
• Cosmin Farcău and
• Alexandra Falamaș

Beilstein J. Nanotechnol. 2022, 13, 472–490, doi:10.3762/bjnano.13.40

• on semiconductors decorated with noble metals, or vice versa, has been proposed. These hybrid nanostructures show enhanced optical and electronic properties due to the coupling between the noble metal and the semiconductor [10][11][13]. Various fabrication techniques have been employed to develop

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

• 0.79 and 0.80 Å, respectively. The radius of S2− is 1.84 Å, which is 0.14 Å smaller than that of Se2−. Electronic properties The electronic properties of 1T′ TMDs were first investigated through the analyses of their partial density of states (pDOS) of TM d states and X p states, as illustrated in

• to the reported electronic properties of TMDs. However, there are still some subtle differences between the pDOS graphs. It can be found that the MoS2 and WS2 have relatively strong peaks at the E − EFermi range between −4 and −3 eV. As a comparison, the DOS of diselenides in the range between −2 and

• experiments or high-level computations with the consideration of non-local effects and spin–orbit coupling. However, the changing trend of the electronic properties caused by the X anions should be the same. The -pCOHP of the TM–X bonds in 1T′ TMDs is analyzed and shown in Figure 3. The bonding and

Topographic signatures and manipulations of Fe atoms, CO molecules and NaCl islands on superconducting Pb(111)

• Carl Drechsel,
• Philipp D’Astolfo,
• Jung-Ching Liu,
• Thilo Glatzel,
• Rémy Pawlak and
• Ernst Meyer

Beilstein J. Nanotechnol. 2022, 13, 1–9, doi:10.3762/bjnano.13.1

• microscopy (STM) and atomic force microscopy (AFM) are required to accurately disentangle structural and electronic properties of atomic or molecular structures on these superconducting platforms. STM/AFM generally allows for a controlled repositioning of adsorbates, both by lateral and vertical

• manipulations [24][25][26]. Atoms and molecules can be pushed or pulled laterally across a surface [25][27][28], but can also be picked up and dropped with the probing tip [29][30]. This offers the opportunity to design atomic structures with novel electronic properties [25][31][32]. Vertical manipulations

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

• is exceptionally promising for the next generation of photovoltaic and thermoelectric devices at room and high temperatures. Keywords: density functional theory (DFT); electronic properties; lattice thermal conductivity; optical properties; thermodynamic properties; thermoelectric properties; tin

• optimized lattice parameter of 12.108 Å obtained from the PBEsol functional matches well with the experimentally reported lattice parameter (11.9702 Å), as PBE GGA gives a slightly higher value of 12.284 Å [47]. Electronic properties After optimizing the lattice structure of π-SnSe and obtaining the lattice

• the X and Γ directions, respectively), which means that the electronic properties of the studied π-SnSe alloy provide a high value of the Seebeck coefficient [64]. The high value of the Seebeck coefficient for the studied π-SnSe semiconductor alloy shows that it can be used for building excellent TE

Molecular assemblies on surfaces: towards physical and electronic decoupling of organic molecules

• Sabine Maier and
• Meike Stöhr

Beilstein J. Nanotechnol. 2021, 12, 950–956, doi:10.3762/bjnano.12.71

• their structural and electronic properties [1][2][3][4][5][6]. An important aspect to unravel their potential use in electronic and optoelectronic devices is how their functionality can be preserved when adsorbed on surfaces. Unfortunately, the (strong) interaction of the molecules with the metallic

• surface, for example, due to hybridization of molecular states with electronic bands from the metallic substrate, often alters the electronic properties of the molecules and, moreover, can even turn off their sought-after functionality. As a result of the (strong) interaction, the molecular scaffolds can

• these decoupling layers to the organic molecules and vice versa. This has the great advantage that these systems can still be examined by scanning tunneling microscopy (STM) and spectroscopy (STS), which gives insight into structural and electronic properties of individual molecules. For applications

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• variation arises only from the structure. Further details on addition energy are given in section S1.2 of Supporting Information File 1. We now discuss the electronic properties of Co and Ru clusters adsorbed on MoS2. From the computed Bader charges, a metallic Co atom has 9.0 valence electrons, while a Co