A5032080268- Molecular Junctions and Nanostructures
- Catalytic Processes in Materials Science
- Graphene research and applications
- Organic Electronics and Photovoltaics
- X-ray Diffraction in Crystallography
- Catalysis and Oxidation Reactions
- Crystallization and Solubility Studies
- Machine Learning in Materials Science
- Conducting polymers and applications
- Epoxy Resin Curing Processes
- Corrosion Behavior and Inhibition
- Synthesis and Properties of Aromatic Compounds
- Quantum and electron transport phenomena
- Mechanical Behavior of Composites
- Advanced Chemical Physics Studies
- Electronic Packaging and Soldering Technologies
- Ammonia Synthesis and Nitrogen Reduction
- Catalysts for Methane Reforming
- Porphyrin and Phthalocyanine Chemistry
- Advanced Photocatalysis Techniques
- Surface Modification and Superhydrophobicity
- Photochromic and Fluorescence Chemistry
- Fiber-reinforced polymer composites
- MXene and MAX Phase Materials
- Photoreceptor and optogenetics research
Kyushu University
2016-2025
Advanced Materials and Devices (United States)
2025
Tohoku University
2020-2024
Waseda University
2023
Nitto RIKEN (Japan)
2020
Nagoya Institute of Technology
2020
Cornell University
2014-2016
Osaka City University
2006
Kyoto Institute of Technology
1993
Hole-collecting monolayers have drawn attention in perovskite solar cell research due to their ease of processing, high performance, and good durability. Since molecules the hole-collecting monolayer are typically composed functionalized π-conjugated structures, hole extraction is expected be more efficient when π-cores oriented face-on with respect adjacent surfaces. However, strategies for reliably controlling molecular orientation remain elusive. In this work, multiple phosphonic acid...
Abstract Graphene and other two-dimensional (2D) materials can be used to create electronic optoelectronic devices. However, their development has been limited by the lack of effective large-area transfer processes. Here we report a method that uses functional tapes with adhesive forces controlled ultraviolet light. The adhesion tape is optimized for monolayer graphene, providing yield over 99%. Once detached from growth substrate, graphene/tape stack enables easy graphene desired target...
A mechanism of the adhesion between an aluminum oxide surface and epoxy resin is investigated by using density functional theory (DFT) calculations. Force field simulations are carried out for a better understanding dynamic behavior on constructing models DFT Stable structures resin–surface complex, energies, details about interaction sites obtained from geometry optimizations some based calculations with plane-wave basis set periodic boundary conditions. reveal that hydroxyl groups interact...
Methane strongly adsorbs on the (110) surface of IrO2, a rutile-type metal dioxide. Its C–H bond is facilely dissociated even below room temperature, as predicted in few theoretical works and actually observed recent experimental study. Thence, three questions are posed answered this paper: First, why does methane adsorb IrO2 so strongly? Second, active for breaking reaction? Third, there any other dioxide that more than IrO2? A second-order perturbation theoretic approach successfully...
An empirical observation of a relationship between striking feature electronic transmission through π-system, destructive quantum interference (QI), on one hand, and the stability diradicals other, leads to proof general theorem that relates two. Subject number simplifying assumptions, in π-electron system, QI occurs when electrodes are attached those positions an N-carbon atom N-electron closed-shell hydrocarbon where matrix elements Green's function vanish. These zeros come two types,...
To ensure the quality and reliability of products bonded by epoxy resin adhesives, elucidation microscopic adhesion mechanism is essential. The adhesive interaction bonding strength between resins hydroxylated γ-alumina (001) surfaces were investigated using a combined molecular dynamics (MD) density functional theory (DFT) study. curing reaction an consisting diglycidyl ether bisphenol A (DGEBA) 4,4'-diaminodiphenyl sulfone (DDS) was simulated. structure divided into fragmentary structures...
Site-specific electron transport phenomena through benzene and benzenedithiol derivatives are discussed on the basis of a qualitative Hückel molecular orbital analysis for better understanding effect anchoring sulfur atoms. A recent work control aromatic hydrocarbons provided an important concept design high-conductance connections molecule with In this origin frontier orbitals derivatives, atoms properties, applicability theoretical units studied. The results demonstrate that view...
The symmetry of a molecule junction has been shown to play significant role in determining the conductance molecule, but details how changes with have heretofore unknown. Herein, we investigate naphthalenedithiol single-molecule system which sulfur atoms from are anchored two facing gold electrodes. In studied system, highest conductance, for 1,4-symmetry, is 110 times larger than lowest 2,7-symmetry. We demonstrate clearly that measured dependence junctions agrees theoretical predictions.
For transmission of electrons through a π system, when the Landauer theory molecular conductance is viewed from orbital (MO) perspective, there obtains simple perturbation theoretic dependence, due to Yoshizawa and Tada, on a) product coefficients at sites electrode attachment, b) MO energies. The frontier orbitals consistently simply indicate high or low transmission, even if other may contribute. This formalism, with its consequent reinforcement and/or interference conductance, accounts...
In recent years, a considerable interest has grown in the design of molecular nanowires with an increasing conductance length. The development such is highly desirable because they could play important role future molecular-scale circuitry. Whereas first experimental observation this nonclassical behavior still to be realized, growing number candidate wires have been proposed theoretically. Letter, we point out that all anti-Ohmic length so far share common characteristic: their diradical...
In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram, we explore theoretically ground-state structures electronic properties Li4N at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization evolutionary algorithms led to 25 distinct structures, including 23 dynamically stable all quite close each other in energy, but not detailed structure. Several additional were obtained by following imaginary phonon modes found...
Epoxy resin adhesives are widely used for joining metal alloys in various industrial fields. To elucidate the adhesion mechanism microscopically, we investigated interfacial interactions of epoxy with hydroxylated silica (0 0 1) and γ-alumina surfaces using periodic density functional theory calculations as well states (DOS) crystal orbital Hamilton population (COHP) analyses. better understand interactions, employed analyzed water benzene molecules hydrophilic hydrophobic adsorbates,...
Methane activation is usually assumed to take place on top of metal surfaces or clusters. It can also occur at the metal–support interface in metal-supported catalysts with reducible oxides, such as CeO2. In present work, we exploit density functional theory an additional Hubbard-like parameter (DFT + U) calculate methane O site interfacing a Ni4 cluster support, CeO2(111) surface. Two reaction routes, namely, radical and nonradical are taken into account. We show that route favored apparent...
A better understanding of the aggregation states adhesive molecules in interfacial region with an adherend is crucial for controlling adhesion strength and great inherent academic interest. The mechanism has been described through four theories: adsorption, mechanical, diffusion, electronic. While characterization techniques have developed to validate aforementioned theories, that related electronic theory not yet thoroughly studied. We here directly detected interaction between a commonly...
A mechanism of the adhesion between carbon fiber and epoxy resin is studied by using density functional theory (DFT) calculations. Surface structures were modeled armchair-edge structure graphite functionalized with OH COOH groups. DFT calculations performed to construct two realistic models interface consisting surface a fragment resin. Adhesive properties model interfaces evaluated based on binding energy (Eb) as well maximum adhesive force (Fmax) acting at interface. Calculated values Eb...
Abstract A mechanism of the adhesion interaction between an aluminum oxide surface and epoxy resin is investigated by using density-functional-theory (DFT) calculations. To understand effects adsorbed water molecules on interaction, hydroxylated surfaces with are prepared. Geometry optimization performed for a model adhesive–adherend complex, which comprised fragment water-adsorbed surface. DFT calculations demonstrate that hydroxy groups ether can interact adherend via hydrogen-bond network...
An exponential falloff with separation of electron transfer and transport through molecular wires is observed has attracted theoretical attention. In this study, the attenuation transmission in linear cyclic polyenes related to bond alternation. The explicit form zeroth Green's function a Hückel model for bond-alternated leads an analytical expression conductance decay factor β. β values calculated from our (βCN values, per repeat unit double single bond) range 0.28 0.37, based on carotenoid...
The explicit form of the zeroth Green's function in Hückel model, approximated by negative inverse matrix, has direct quantum interference consequences for molecular conductance. We derive a set rules transmission between two electrodes attached to polyene, when molecule is extended an even number carbons at either end (transmission unchanged) or odd both ends turned on annihilated). These prescriptions occurrence lead unexpected consequence switches which realize such extension through...
Adhesion interaction of epoxy resin with the basal surfaces h-BN and graphite is investigated first-principles density functional theory calculations in conjunction dispersion correction. The h-BN/epoxy graphite/epoxy interfaces play an important role producing nanocomposite materials excellent thermal dissipation properties. structure simulated by using four kinds fragmentary models. Their structures are optimized on after annealing simulation. distance between fragment surface about 3 Å....
We show in this work that conjugated π-electron molecular chains can, quite specific and understood circumstances, become more conductive the longer they get, contradiction to what would be expected intuitively. The analysis, done framework of source sink potential method, supported by detailed transmission calculations, begins defining “relative transmission,” an inherent measure conduction. This, turn, for hydrocarbons, is related a simple orbital expression—the ratio secular determinants...
Work function is one of the most fundamental and important physical quantities in surface science. Materials with either lower work or higher would find various applications, such as electronic devices high-performance catalysts. However, it be challenging to a material optimal exploiting all-search random approach, whether based on an experimental theoretical method. In this paper, we use Bayesian optimization (BO) which powerful machine-learning tools for optimization, order effectively...
In the development of adhesives, an understanding fracture behavior bonded joints is inevitable. Two typical failure modes are known: adhesive and cohesive failure. However, a molecular process not as advanced that process. this study, research was developed to establish using example system in which epoxy resin hydroxyl-terminated self-assembled monolayer (SAM) surface. Adhesive modeled molecule pulled away from SAM Cohesive failure, on other hand, separating another surface or breaking...
In this study, a comprehensive theoretical analysis was undertaken to elucidate the remarkably efficient conversion of CO2 into HCOO– employing coordination polymer featuring Pb–S bonds, namely [Pb(tadt)]n (where tadt stands for 1,3,4-thiadiazole-2,5-dithiolate), referred as KGF-9. The catalytic activity visible-light responsive solid photocatalyst has been carefully compared with that PbS, typical compound also contains bond. former shows very high activity, while latter almost no activity....
The adhesion of epoxy adhesives to aluminum materials is an important issue in assembling parts for lightweight mobility. Aluminum surfaces typically possess oxide layer, which readily adsorbs water. In this study, the aggregation states water and its effect on curing reaction were examined by placing a layer between amorphous alumina surface mixture amine components. This study used molecular dynamics simulations density functional theory calculations. Before reaction, molecules strongly...