The structural and electronic properties of lead phthalocyanine (PbPc) adsorbed on graphene are studied theoretically using the van der Waals density functional method. It is revealed that an extended state analogous to an image potential state (IPS) emerges in a close-packed PbPc monolayer, hybridizing with the lowest IPS of graphene to form bonding and antibonding states at the PbPc–graphene interface

In functional materials, the understanding of the interactions between the individual components is essential for further development. One example for such materials are guest@host systems, with a metal–organic framework (═MOF) as the host matrix. These porous compounds consist of metal nodes and organic linker molecules and are therefore inorganic–organic hybrid materials. Combining MOFs with photoswitchable

The unique physical and chemical properties of interfaces are governed by a finite depth that describes the transition from the topmost atomic layer to the properties of the bulk material. Thus, understanding the physical nature of interfaces requires detailed insight into the different structures, chemical compositions, and physical processes that form this interfacial region. Such insight has traditionally

Materials that sustain localized surface plasmon resonances have a broad technology potential as attractive platforms for surface-enhanced spectroscopies, chemical and biological sensing, light-driven catalysis, hyperthermal cancer therapy, waveguides, and so on. Most plasmonic nanoparticles studied to date are composed of either Ag or Au, for which a vast array of synthetic approaches are available

In 2D van der Waals magnets, controlling the magnetism and magnetic properties by an external electric field is a major challenge for future magnetoelectric applications. Here, by performing detailed first-principles calculations, we demonstrate that combining magnetic proximity with ferroelectric field effect is an extraordinary approach to realize the nonvolatile control of electronic and magnetic

Figure 2c: The frequency denoted in the figure should be multiplied by (2π)−1. Figure 3: The x-axis should be shifted by a factor (2π)−1. Paragraph 3.5: The reported bulk capacitance value of Cbulk = 3 μF should be changed to Cbulk = 0.48 μF (shift of (2π)−1). The corrected Cbulk value is still in accordance with the range given in the references from the original article. (1,2) Figure A. Comparison

We have measured the melting curve of ethane from 300 to 450 K. Our results indicate that to describe all melting curve data above the triple point, it is necessary to account for a kink in the melting curve where the phase III–phase IV solid–solid transition intersects the melting curve. In the solid state, we observe some evidence for a new phase existing close to the melting curve above 300 K. We

Synergistic effects of the electronic structure and morphology in the PTB7-Th polymer and the nonfullerene acceptor ITIC molecule resulted in state-of-art systems for organic solar cells, achieving over 12% power conversion efficiency (PCE) values. Furthermore, the substitution of harmful halogenated solvents to environmentally friendly solvents that do not compromise PCE values has become a subject

To unravel the nature of band gap engineering of adsorption energy, we investigated the adsorption of H and CO on two-dimensional two-layer (2L)- and three-layer (3L)-TiO2(110) semiconductors by density functional theory calculations. Molecular orbital theory was used to develop a new H–O bonding mechanism. We propose that the H 1s orbital combines linearly with the occupied σO–Ti bonding orbital to

Zeolites are crystalline microporous aluminosilicates of paramount importance. The siting of cations balancing the negative charge of framework Al affects the catalytic and sorption properties of cation-exchanged zeolites. The siting of Na+ cations in dehydrated Si-rich ferrierite zeolites is investigated by 23Na (ultra)-high-field (MQ)MAS NMR spectroscopy together with DFT to obtain the Na+ siting

The triplet state energy of bis(3′-aminopentyl)-perylene-(3,4:9,10)-bis(dicarboximide) (C5PDI) in the solid state is 1.1 eV, so that achieving singlet fission (SF) in crystalline films of C5PDI can provide a potential means of delivering triplet excitons to silicon-based solar cells, whose band gap is also 1.1 eV, to enhance their performance by utilizing blue light in the solar spectrum. Here, we

Perfluoropolyether (PFPE) polymers potentially improve the thermodynamic stability, compatibility, and ionic conductivity of sulfide-based solid-state electrolyte (SSE)/Li-metal interfaces. However, ion-transport kinetics of PFPE polymers remain inadequately understood. Using molecular dynamics, we characterized the coordination structures and diffusion in PFPEs terminated with hydroxyl or carboxyl

This paper presents an attempt on deconvoluting diffusion-control current (id) and surface-control current (is) from total current in a galvanostatic charge–discharge (GCD) test. Using this strategy, the pseudocapacitive behavior of nanosized Ce-CoO dispersed on graphene support was studied in detail. The results show that id is greatly affected by operating potential and occupies some proportion of

Based on first-principles calculations, we systematically explored the electronic structures of the ZrS2/MoTe2 heterostructure. The results show that Rashba splitting and type-III band alignment coexist in this heterostructure system. The presence of Rashba spin splitting makes this system of interest for spin-field-effect transistor applications. The effects of biaxial strain and an applied electric

Near-infrared photoluminescence (NIR PL) at regions over 1000 nm is used by advanced optical technologies such as quantum communication and deep tissue bioimaging. We demonstrate that covalent attachment of a diarylethene derivative to single-walled carbon nanotubes (SWCNTs) introduces sp3 carbon defects into the crystalline sp2 carbon networks of SWCNTs through chemical functionalization by which

Although the formation of insulating ionic layers on metal surfaces has been well studied, their growth mechanisms are still controversial. Here, we report several innovative approaches to trigger in situ growth to understand this growth mechanism. The modification of the layer and its in situ growth is followed by time-lapsed scanning tunneling microscopy at room temperature with atomic resolution

The earlier report needs to be considered with the following minor corrections in the text. It is noteworthy that the below-mentioned corrections are technical rather than scientific in nature. Thus, these corrections nowhere alter the scientific discussion/finding of the report and are for the sake of clarity of the discussion provided. Figure 2a–f should be considered with the x-axis (laser power)

In this study, we report evidence for emissive aggregates of push–pull phenothiazine and phenothiazine dioxide derivatives produced both in water dispersions and in the solid state, highly promising for applications in both biology and material science. An insightful investigation of the aggregation-induced emission (AIE) mechanism was carried out via time-resolved spectroscopies, with nanosecond and

As part of a program to investigate aspects of surface chemistry relevant to methyl chloride synthesis catalysis, the interaction of methanol with η-alumina doped with either CsCl or KCl in the range 0.01–1.0 mmol g(cat)–1 is investigated by a combination of diffuse reflectance infrared Fourier transform spectroscopy and temperature-programed desorption (TPD). Infrared spectra (IR) recorded at 293

Figure 1. William Lester, Jr., Man of The Year, University of Chicago, 1957. Reprinted with permission from the Cap & Gown Yearbook, Vol. 50, 1957, p 185. Photos by Roland Finston. Figure 2. IBM Outstanding Contribution Award, from IBM Research News, June, 1974. Reprint Courtesy of IBM Corporation Copyright 1974. Figure 3. “Bill Lester at Lawrence Berkeley” from IBM Research News Magazine, March/April

Figure 1. Recent plasma catalysis contributions characterize and model plasmas and catalytic materials and explore applications to chemistries difficult to promote thermally: (a) plasma characterization, (b) surface plasma/catalyst characterization, (c) plasma-assisted synthesis and modification of catalysts, (d) carbon and nitrogen chemistry, and (e) theory and modeling. [Panel (a) has been reprinted

“Blinking” behavior of fluorophores, being harmful for the majority of super-resolved techniques, turns into a key property for stochastic optical fluctuation imaging and its modifications, allowing one to look at the fluorophores already used in conventional microscopy, such as graphene quantum dots, from a completely new perspective. Here we discuss fluorescence of aggregated ensembles of graphene

It is a general notion in interfacial electrochemistry that the stability of adsorbate phases that only contain hydrogen atoms should be independent of the pH value of the electrolyte on the scale of the reversible hydrogen electrode, whereas the stability of adsorbate phases that do not contain any hydrogen should be independent of the pH value on the scale of the standard hydrogen electrode. In this

Poly(ethylenimine) (PEI) is widely recognized as an efficient carbon capture medium. When loaded onto mesoporous oxide supports, the polymer becomes particularly attractive for direct air capture (DAC) applications given the high surface area of the composites, the low volatility of the polymer, and the excellent cyclability of the system. As polymer segmental mobility is coupled with CO2 uptake and