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

• efficient concave–convex complementarity (Figure 5), is predicted the most stable arrangement, with an Eint value of −23.74 kcal/mol (≈4 kcal/mol more stable than conformer A). Henceforth, we focus the subsequent analysis on conformation B. Electronic structure calculations indicate that C60@MUV-2 presents

• density (Tkatchenko–Scheffler method) [59]. Electronic structure calculations were performed for band structure analysis using the hybrid HSE06 functional [60] and tier-1 basis set. Energy reference was set to vacuum according to the protocol reported by Butler and co-workers [61]. Crystal structures

Remarkable electronic and optical anisotropy of layered 1T’-WTe₂ 2D materials

• Qiankun Zhang,
• Rongjie Zhang,
• Jiancui Chen,
• Wanfu Shen,
• Chunhua An,
• Xiaodong Hu,
• Mingli Dong,
• Jing Liu and
• Lianqing Zhu

Beilstein J. Nanotechnol. 2019, 10, 1745–1753, doi:10.3762/bjnano.10.170

• magnetoresistance (MR) behavior, which was attributed to its perfect electron–hole compensation. Theoretical calculations and experiments have indicated that WTe2 has a complicated electronic structure with more than two bands presenting at the Fermi level [17]. Meanwhile, it was believed to a wonderful candidate

Tuning the performance of vanadium redox flow batteries by modifying the structural defects of the carbon felt electrode

• Ditty Dixon,
• Deepu Joseph Babu,
• Aiswarya Bhaskar,
• Hans-Michael Bruns,
• Joerg J. Schneider,
• Frieder Scheiba and
• Helmut Ehrenberg

Beilstein J. Nanotechnol. 2019, 10, 1698–1706, doi:10.3762/bjnano.10.165

• reaction site or catalytic center in graphite is by doping it with heteroatoms such as B, N, or P. The heteroatom perturbs the electronic structure of the graphite layer subjected to doping, leading to enhanced polarization [14]. N-doped carbon-based electrodes have been successfully tested in VRFBs. For

• . The elementary composition from the XPS analysis revealed the presence of approximately 2% of nitrogen on the surface of the felt, which translates into a substantial amount of N doping, given that a N-doping level as low as 1 atom % can have a significant effect on the electronic structure of carbon

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

• Heusler alloys in spintronics devices. By performing first principles calculations combined with the nonequilibrium Green’s function, it is revealed that spin magnetic moments of interfacial atoms suffer a decrease, and the electronic structure shows that the TiNiB-terminated structure possesses the

• -metallic Heusler alloys (HMHAs) are regarded as one of the most promising candidates for electrode materials in CPP-SV owing to their high Curie temperature, tunable electronic structure and small lattice mismatch with Ag or Cu. Moreover, the majority spin bands of HMHA across the Fermi level show typical

• electronic structure and magnetic properties, and they deserve to be further studied and applied in spintronics devices. In this study, we built a CPP-SV device employing a half-metallic inverse Heusler alloy Ti2NiAl as the electrode and Ag as the spacer. Different atomic-terminated interfaces are considered

Kelvin probe force microscopy work function characterization of transition metal oxide crystals under ongoing reduction and oxidation

• Dominik Wrana,
• Karol Cieślik,
• Wojciech Belza,
• Christian Rodenbücher,
• Krzysztof Szot and
• Franciszek Krok

Beilstein J. Nanotechnol. 2019, 10, 1596–1607, doi:10.3762/bjnano.10.155

• superconductor with a superconductivity transition temperature (Tc) of 5.5 K, which is higher than previously reported results [22]. As a result of its electronic structure, titanium monoxide nanoparticles find further application in heterogeneous catalysis, e.g., for the hydrogenation of styrene [1]. Here we

• show the properties of a bulk-like crystalline rock-salt TiO phase, unlike previous studies on the crystallography and electronic structure of TiO, which were based on defective thin films formed on various surfaces, e.g., TiC(100) [23] or TiO2(110) [24]. γ-TiO is the high-temperature phase with a NaCl

• electronic structure between the band insulator SrTiO3 and metallic TiO. Here there are two 3d electrons per one Ti2+ divalent titanium ion, partially filling the metallic d-band in the energy diagram. From the orbital perspective, high conductivity is a consequence of the d-orbital overlap from the

Materials nanoarchitectonics at two-dimensional liquid interfaces

• Katsuhiko Ariga,
• Michio Matsumoto,
• Taizo Mori and
• Lok Kumar Shrestha

Beilstein J. Nanotechnol. 2019, 10, 1559–1587, doi:10.3762/bjnano.10.153

• compared to similar cells prepared with pristine C60 molecules. C60 molecules in a one-dimensional van der Waals solid preserve the electronic structure of C60, but they crystallise in a hexagonal close-packed structure that is different from the cubic crystal structure of pristine C60 molecular crystals

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

• , powder particles may contain noticeable amounts of oxygen vacancies in their volume. This assumption moves the electronic structure of SnO2 powder particles close to the bulk (core) of natural SnO2-x oxides as confirmed by the XANES Sn M4,5 results (see Figure 7). After calcination, followed by

Alloyed Pt₃M (M = Co, Ni) nanoparticles supported on S- and N-doped carbon nanotubes for the oxygen reduction reaction

• Stéphane Louisia,
• Yohann R. J. Thomas,
• Pierre Lecante,
• Marie Heitzmann,
• M. Rosa Axet,
• Pierre-André Jacques and
• Philippe Serp

Beilstein J. Nanotechnol. 2019, 10, 1251–1269, doi:10.3762/bjnano.10.125

• close to 2 nm, which is consistent with the TEM result (1.86 nm). XPS analysis was performed on the Pt3M/N-CNT catalysts in order to study the electronic structure of Pt, Co and Ni (Table 5 and below in Table 6). The Pt 4f region of the XPS spectrum is shown in Supporting Information File 1, Figure S10a

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

• , maintain their atomic position in the Y(OH)3 crystal for more than 5 ps at room temperature. Theoretical calculations show that the electronic structure of the Y(OH)3 host is also significantly modified by the Eu dopant. While the GGA-PBE approximated electronic band dispersion of the host material has a

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

• ). The evolution of the electronic structure and the lattice parameters of SrxLa1−xS–TaS2 was traced by consecutive exchange of La atoms with Sr atoms, keeping the Sr atoms as far from each other as possible and preventing their clustering together. The in-plane lattice parameters of the pristine

Electronic and magnetic properties of doped black phosphorene with concentration dependence

• Ke Wang,
• Hai Wang,
• Min Zhang,
• Yan Liu and
• Wei Zhao

Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100

• electronic structure and magnetism of doped phosphorene. It is found that the stability of doped phosphorene improves continuously with increasing the supercell size and decreasing impurity concentration due to the reduction of deformation. The stability of pristine phosphorene is invariable. The band

• alternative method to tune the magnetism and electronic structure of black phosphorene, which might be beneficial for its application in future spintronic devices. Keywords: doped black phosphorene; electronic properties; first principles; magnetic properties; Introduction The successful preparation of

• impurity concentration were 4 × 4 × 1 and 1.56%, respectively. They found that the V, Cr, Mn and Fe impurities could change the magnetic properties of phosphorene to a dilute magnetic state. Wang et al. [26] tuned the electronic structure of phosphorene by doping with period-4 elements when the supercell

Structural and optical properties of penicillamine-protected gold nanocluster fractions separated by sequential size-selective fractionation

• Xiupei Yang,
• Zhengli Yang,
• Fenglin Tang,
• Jing Xu,
• Maoxue Zhang and
• Martin M. F. Choi

Beilstein J. Nanotechnol. 2019, 10, 955–966, doi:10.3762/bjnano.10.96

• very small particles and bulk materials, and that the dimensionally dependent changes in the electronic structure produce unusual characteristics [32]. The binding energies of the latter fraction are higher than those of the former fraction, further indicating that the gold cores of the latter were

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

• with density functional theory (DFT) [27] were conducted to study the physical and chemical properties of bulk BiOX compounds as a complement to experiments [28]. In 2006, Zhang et al. [17] calculated the electronic structure of bulk BiOCl with the tight-binding linear muffin-tin orbital (TB-LMTO) code

• their phonon spectra (see Supporting Information File 1). There are no imaginary frequencies, and therefore the compounds are dynamically stable in the form of a 2D layer. Electronic properties In this section we discuss the electronic structure of the different monolayers. The total densities of states

• external electric field to a rippled MoS2 monolayer [45] or a MoS2 nanoribbon [46][47] causes important changes in the electronic structure and reduces the bandgap. Also, applying an electric field to a 2D material mimics the presence of a gate voltage [48], and understanding the resulting changes in the

Capillary force-induced superlattice variation atop a nanometer-wide graphene flake and its moiré origin studied by STM

• Loji K. Thomas and
• Michael Reichling

Beilstein J. Nanotechnol. 2019, 10, 804–810, doi:10.3762/bjnano.10.80

• potential for applications [14][15]. Many applications using graphene requires its electronic structure to be modified at the nanoscale. Positioning the top layer of a layered material at different orientations about the c-axis could produce different electronic surface profiles for the material [16]. Since

The effect of translation on the binding energy for transition-metal porphyrines adsorbed on Ag(111) surface

• Luiza Buimaga-Iarinca and
• Cristian Morari

Beilstein J. Nanotechnol. 2019, 10, 706–717, doi:10.3762/bjnano.10.70

• . Such modifications of the electronic structure are of great interest for all potential applications. Theoretical assessment of the adsorption mechanism of TMPP on silver in the framework of DFT ask for an accurate estimation of the van der Waals dispersive interactions, which are expected to be

• that is different from the rest. Secondly, for NiPP we note an anomalous behavior at the intermediate point. This is correlated to the anomalous magnetic behavior, to be discussed in the section dedicated to the electronic structure and magnetic properties. Let us comment on the practical importance of

• another, it will play an important role in the dynamics of the adsorbate on the surface. Electronic structure and magnetic properties We start our discussion with the magnetic properties of the adsorbed molecules. We found that the magnetic moments are stable with respect to a change in the position of

Review of time-resolved non-contact electrostatic force microscopy techniques with applications to ionic transport measurements

• Aaron Mascaro,
• Yoichi Miyahara,
• Tyler Enright,
• Omur E. Dagdeviren and
• Peter Grütter

Beilstein J. Nanotechnol. 2019, 10, 617–633, doi:10.3762/bjnano.10.62

• stretching factor, and τ* is the collective (or overall) time constant for the response [30]. Note that this stretched exponential behaviour is due to the correlated nature of ion transport, which depends on the atomic and electronic structure of the material, and not necessarily due to a distribution of

Quantification and coupling of the electromagnetic and chemical contributions in surface-enhanced Raman scattering

• Yarong Su,
• Yuanzhen Shi,
• Ping Wang,
• Jinglei Du,
• Markus B. Raschke and
• Lin Pang

Beilstein J. Nanotechnol. 2019, 10, 549–556, doi:10.3762/bjnano.10.56

• polarizability derivative, which in turn is due to a change in the ground-state electronic structure when the molecule adsorbs onto a metal surface. In addition, dynamic processes contribute, which are associated with the formation of hybrid states or charge transfer excitations between the molecule and the

• because the electronic structure of a metal–molecule system is very sensitive to the increase of the excitation photon energy [29]. In addition to the excitation energy, the chemical mechanism in SERS is sensitive to the local molecular environment and the property of the metal surface. As for the

• be the strong sulfur–metal bond itself with its effect on the electronic structure of the phenyl group that leads to the modification and CE of the Raman polarizability of the associated modes. Similarly, a direct modification of the magnitude of CE through a vibrational Stark effect is not expected

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

• monolayer. For the H2O adsorbed on the catalyst, the change in the electronic structure is less obvious than for CO2. This is in good agreement with the observed interaction between CO2 and the Mo-doped BN monolayer, which is stronger than that of H2O with the catalyst. Therefore, the Mo-doped BN monolayer

• of gases on BN nanomaterials [35][45][47]. The transition metal atoms were produced by density functional semi-core pseudopotential (DSPP), and the valence electronic structure is shown in Supporting Information File 1, Table S7, in which the core electrons are replaced by a single effective

Amorphous Ni_xCo_yP-supported TiO₂ nanotube arrays as an efficient hydrogen evolution reaction electrocatalyst in acidic solution

• Yong Li,
• Peng Yang,
• Bin Wang and
• Zhongqing Liu

Beilstein J. Nanotechnol. 2019, 10, 62–70, doi:10.3762/bjnano.10.6

• adding an additional metal element to these mono-metal posphides, the electronic structure and surface properties of the phosphides can be intrinsically altered that may greatly improve the catalytic performance. Compared to mono-metal phosphides, some binary metal phosphides (MgFeP, FeNiP, NiCoP, etc

• .) demonstrate a superior electrochemical performance. Because the ternary phases provide a synergistic effect, these bi-metal phosphides provide good electrical conductivity and electronic structure [15][16][17]. Among the bi-metal phosphides, Ni–Co–P catalysts have been intensively investigated. The similar

Surface plasmon resonance enhancement of photoluminescence intensity and bioimaging application of gold nanorod@CdSe/ZnS quantum dots

• Siyi Hu,
• Yu Ren,
• Yue Wang,
• Jinhua Li,
• Junle Qu,
• Liwei Liu,
• Hanbin Ma and
• Yuguo Tang

Beilstein J. Nanotechnol. 2019, 10, 22–31, doi:10.3762/bjnano.10.3

• fluorescence enhancement by organizing QDs on GNRs, and Anjali Kshirsagar et al. reported the electronic structure of free-standing and gold-attached passivated CdSe nanorods [24][25]. These studies covered the synthesis of GNR@CdSe/ZnS nanoparticles using different methods; however, most of these synthesis

Apparent tunneling barrier height and local work function of atomic arrays

• Neda Noei,
• Alexander Weismann and
• Richard Berndt

Beilstein J. Nanotechnol. 2018, 9, 3048–3052, doi:10.3762/bjnano.9.283

• the average of the work function of the tip and the sample [21][22]. A closer look shows that factors like the image potential of the tunneling electron or the electronic structure of the electrodes complicate matters [23][24][25][26]. I still varies exponentially with z, but is replaced with an

Investigation of CVD graphene as-grown on Cu foil using simultaneous scanning tunneling/atomic force microscopy

• Majid Fazeli Jadidi,
• Umut Kamber,
• Oğuzhan Gürlü and
• H. Özgür Özer

Beilstein J. Nanotechnol. 2018, 9, 2953–2959, doi:10.3762/bjnano.9.274

• an inequivalent electronic structure in HOPG or multilayer graphene due to the presence of a carbon atom or a hollow site underneath. In this work, we report small-amplitude, simultaneous STM/AFM imaging using a metallic (tungsten) tip, of the graphene surface as-grown by chemical vapor deposition

• scanning tunneling microscopy (STM) and atomic force microscopy (AFM) by various groups [3]. The interaction of graphene with its substrate affects the STM measurements and that casts doubts on its electronic structure. Having the possibility to make simultaneous STM and AFM measurements, on the same area

Graphene-enhanced metal oxide gas sensors at room temperature: a review

• Dongjin Sun,
• Yifan Luo,
• Marc Debliquy and
• Chao Zhang

Beilstein J. Nanotechnol. 2018, 9, 2832–2844, doi:10.3762/bjnano.9.264

• for semiconductor gas sensors [6]. Graphene oxide (GO), as a derivative of graphene, is prepared via the oxidation of graphene. Epoxy groups, hydroxy groups and defects are produced at the surface when oxidizing graphene [7][8][9][10]. These variations will alter the electronic structure of graphene

Biomimetic surface structures in steel fabricated with femtosecond laser pulses: influence of laser rescanning on morphology and wettability

• Camilo Florian Baron,
• Alexandros Mimidis,
• Daniel Puerto,
• Evangelos Skoulas,
• Emmanuel Stratakis,
• Javier Solis and
• Jan Siegel

Beilstein J. Nanotechnol. 2018, 9, 2802–2812, doi:10.3762/bjnano.9.262

• Camilo Florian Baron Alexandros Mimidis Daniel Puerto Evangelos Skoulas Emmanuel Stratakis Javier Solis Jan Siegel Laser Processing Group, Instituto de Óptica, IO-CSIC, Serrano 121, 28006 Madrid, Spain Institute of Electronic Structure and Laser (IESL), Foundation for Research and Technology

Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO₂/Si₃N₄-coating

• Dirk König,
• Daniel Hiller,
• Noël Wilck,
• Birger Berghoff,
• Merlin Müller,
• Sangeeta Thakur,
• Giovanni Di Santo,
• Luca Petaccia,
• Joachim Mayer,
• Sean Smith and
• Joachim Knoch

Beilstein J. Nanotechnol. 2018, 9, 2255–2264, doi:10.3762/bjnano.9.210

• ) approach. Following an explanation of the theoretical and experimental methods used, we turn to results for Si-NCs obtained from h-DFT. Here, we focus on the electronic structure of Si-NCs as a function of the embedding dielectric and its thickness of up to 3 monolayers (MLs). The latter dependence

• optimized geometries, their electronic structure was calculated again by testing and optimizing the MO-BS wavefunction ensemble with the B3LYP hybrid DF [19][20] and the Gaussian-type 6-31G(d) MO-BS which contains d-polarization functions (B3LYP/6-31G(d)) [21] to describe the strong polar nature of atomic

• electronic structure of the Si233(NH2)87(OH)81 NWire allows ΔE values to be established for NWire electronic devices with a combined SiO2-/Si3N4-coating such as an undoped self-blocking p-channel FET (Figure 7). Using the ΔE value obtained from the Si233(NH2)87(OH)81 NWire approximant and above-described UPS