Vanadium incorporation in 2D-layered MoSe.

Recent advances in experimental techniques have made it possible to manipulate the structural and electronic properties of two-dimensional layered materials (2DM) through interaction with foreign atoms. Using quantum mechanics calculations based on the density functional theory, we explored the dependency of the structural, energetic, electronic, and magnetic properties of the interaction between Vanadium (V) atoms and monolayer and bilayer MoSe. Spin-polarized metallic behavior was observed for high V concentration, and a semiconductor/metal interface emerged due to V adsorption on top of BL MoSe.

Utilizing environmental DNA and imaging to study the deep-sea fish community of Takuyo-Daigo Seamount.

The increase in interest of mining at seamounts means there is a critical need to establish baseline inventories through environmental survey, with the aim of promoting the conservation and stewardship of these remote habitats. To efficiently evaluate fish biodiversity around a seamount, we compared environmental DNA (eDNA) methods using seawater and sponge samples against methods using imagery obtained with a remotely operated vehicle (ROV) and a free-fall deep-sea camera lander called the Edokko Mark I on the Takuyo-Daigo Seamount (153.0°E, 23.

A Case of Bony Stroke Involving a Vertebral Artery Detected by Dynamic Three-dimensional Computed Tomography Angiography.

When an ischemic stroke occurs due to bone or cartilage dynamically affecting vessels supplying the brain, it is called bony stroke. We herein report a patient with recurrent cryptogenic stroke that was thought to be a bony stroke. Dynamic three-dimensional computed tomography angiography revealed mechanical compression of the vertebral artery by the hyoid bone and thyroid cartilage.

Directional dependence of the electronic and transport properties of biphenylene under strain conditions.

In this study, we investigated the electronic and electronic transport properties of biphenylene (BPN) using first-principles density functional theory (DFT) calculations combined with the non-equilibrium Green's function (NEGF) formalism. We have focused on understanding the electronic properties of BPN, and the anisotropic behavior of electronic transport upon external strain. We found the emergence of electronic stripes (ESs) on the BPN surface and the formation of type-II Dirac cone near the Fermi level.

Noncentrosymmetric two-dimensional Weyl semimetals in porous Si/Ge structures.

In this work we predict a family of noncentrosymmetric two-dimensional (2D) Weyl semimetals (WSMs) composed by porous Ge and SiGe structures. These systems are energetically stable graphenylene-like structures with a buckling, spontaneously breaking the inversion symmetry. The nontrivial topological phase for these 2D systems occurs just below the Fermi level, resulting in nonvanishing Berry curvature around the Weyl nodes.

Nanoscale structural and electronic properties of cellulose/graphene interfaces.

The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element. In this work, we present a theoretical study of the nanocellulose/graphene interfaces (nCL/G) based on first-principles calculations. We find that the binding energies of both hydrophobic/G (nCL/G) and hydrophilic/G (nCL/G) interfaces are primarily dictated by the van der Waals interactions, and are comparable with those of their 2D interface counterparts.

Appearance of Hysteresis Phenomena on Hydrodynamic Lubrication in a Seal-Type Thrust Bearing with Dimples.

This paper described unique hysteresis phenomena that appear in the hydrodynamic lubrication properties of dimpled thrust bearings. A seal-type thrust bearing specimen was textured with dimples. The load-carrying capacity and frictional torque were measured with a constant film thickness and compared to those of a dimple-free specimen.

Self-assembly of N-heterocyclic carbenes on Au(111).

Although the self-assembly of organic ligands on gold has been dominated by sulfur-based ligands for decades, a new ligand class, N-heterocyclic carbenes (NHCs), has appeared as an interesting alternative. However, fundamental questions surrounding self-assembly of this new ligand remain unanswered. Herein, we describe the effect of NHC structure, surface coverage, and substrate temperature on mobility, thermal stability, NHC surface geometry, and self-assembly.

Disassembly of TEMPO-Oxidized Cellulose Fibers: Intersheet and Interchain Interactions in the Isolation of Nanofibers and Unitary Chains.

Cellulose disassembly is an important issue in designing nanostructures using cellulose-based materials. In this work, we present a combination of experimental and theoretical study addressing the disassembly of cellulose nanofibrils. Through 2,2,6,6-tetramethylpiperidine-1-oxyl-mediated oxidation processes, combined with atomic force microscopy results, we show the formation of nanofibers with diameters corresponding to that of a single-cellulose polymer chain.

Simulations of X-ray absorption spectroscopy and energetic conformation of N-heterocyclic carbenes on Au(111).

It has recently been demonstrated that N-heterocyclic carbenes (NHCs) form self-assembled monolayers (SAMs) on metal surfaces. Consequently, it is important to both characterize and understand their binding modes to fully exploit NHCs in functional surface systems. To assist with this effort, we have performed first-principles total energy calculations for NHCs on Au(111) and simulations of X-ray absorption near edge structure (XANES).

[Combinatorial Vancomycin and Piperacillin/Tazobactam Results in Elevated Vancomycin Trough Concentration and Acute Kidney Injury: A Case Report].

In the hospital, antibiotics are widely used to treat infections. We report a case of acute kidney injury (AKI) caused by an antibiotic drug combination. A 30-year-old Japanese male presented with lung metastases, pneumothorax, empyema, and methicillin-resistant Staphylococcus aureus (MRSA) infection.

Engineering Metal-sp Dirac Bands on the Oxidized SiC Surface.

The ability to construct 2D systems, beyond materials' natural formation, enriches the search and control capability of new phenomena, for instance, the synthesis of topological lattices of vacancies on metal surfaces through scanning tunneling microscopy. In the present study, we demonstrate that metal atoms encaged in a silicate adlayer on silicon carbide is an interesting platform for lattice design, providing a ground to experimentally construct tight-binding models on an insulating substrate. Based on the density functional theory, we have characterized the energetic and electronic properties of 2D metal lattices embedded in the silica adlayer.

Deep-sea amphipods around cobalt-rich ferromanganese crusts: Taxonomic diversity and selection of candidate species for connectivity analysis.

The aim of this study was to select a candidate deep-sea amphipod species suitable for connectivity analyses in areas around cobalt-rich ferromanganese crusts (CRCs). We applied DNA barcoding based on the mitochondrial protein-coding gene, cytochrome c oxidase subunit I (COI), to specimens collected from the Xufu Guyot (the JA06 Seamount) off southeastern Minami-Torishima Island in the North Pacific, where CRCs are distributed. We used baited traps to collect 37 specimens.

The role played by the molecular geometry on the electronic transport through nanometric organic films.

The electronic transport properties in molecular heterojunctions are intimately connected with the molecular conformation between the electrodes, and the electronic structure of the molecule/electrode interface. In this work, we perform an ab initio density-functional-theory investigation of the structural and transport properties through self-assembled CuPc molecules sandwiched between gold contacts with (111) surfaces. We demonstrated (i) a tunneling regime ruled by the π orbitals of the aromatic rings of CuPc molecules; and (ii) a high variation (up to two orders of magnitude) of the current density with the orientation of the CuPc molecules relative to the gold surface.

Topological flat band, Dirac fermions and quantum spin Hall phase in 2D Archimedean lattices.

Materials with properties designed on-demand arise in a synergy between theoretical and experimental approaches. Here, we explore a set of Archimedean lattices, providing a guide to their electronic properties and topological phases. Within these lattices, a rich electronic structure emerges forming type-I and II Dirac fermions, topological flat bands and high-degeneracy points with linear and flat dispersions.

Electronic stripes and transport properties in borophene heterostructures.

We performed a theoretical investigation of the structural and electronic properties of (i) pristine and (ii) superlattice structures of borophene. In (i), by combining first-principles calculations, based on the density functional theory (DFT), and simulations of the X-ray Absorption Near-Edge Structure (XANES) spectra we present a comprehensive picture connecting the atomic arrangement of borophene and the X-ray absorption spectra. Once we characterized the electronic properties of the pristine systems, we next examined the electronic confinement effects in 2D borophene superlattices (BSLs) [(ii)].

Orbital Pseudospin-Momentum Locking in Two-Dimensional Chiral Borophene.

Recently, orbital-textures have been found in Rashba and topological insulator (TI) surface states as a result of the spin-orbit coupling (SOC). Here, we predict a p/p orbital texture, in linear dispersive Dirac bands, arising at the /' points of χ- borophene chiral monolayer. Combining "first-principles" calculations with effective Hamiltonians, we show that the orbital pseudospin has its direction locked with the momentum in a similar way as TIs' spin-textures.

Layertronic control of topological states in multilayer metal-organic frameworks.

We investigate the layer localization control of two-dimensional states in multilayer metal-organic frameworks (MOFs). For finite stackings of (NiCS) MOFs, the weak van der Waals coupling between adjacent layers leads to a Fermi level dependent distribution of the electronic states in the monolayers. Such distribution is reflected in the topological edge states of multilayer nanoribbons.

Investigating the preservation of π-conjugation in covalently functionalized carbon nanotubes through first principles simulations.

We performed a theoretical investigation of single-walled carbon nanotubes (CNTs) functionalized with triazine molecules. Upon adsorption, the influence of the molecule orientation on the CNTs' electronic properties is examined by combining first-principles density functional theory calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) at the C K-edge. Our calculations show that the electronic properties of functionalized CNTs can preserve the same features of pristine CNTs, for both semiconductor and metallic CNTs, depending on the orientation of the covalently bonded molecule.

Quantum anomalous Hall effect in metal-bis(dithiolene), magnetic properties, doping and interfacing graphene.

The realization of the Quantum anomalous Hall effect (QAHE) in two dimensional (2D) metal organic frameworks (MOFs), (MC4S4)3 with M = Mn, Fe, Co, Ru and Rh, has been investigated based on a combination of first-principles calculations and tight binding models. Our analysis of the magnetic anisotropy energy (MAE) reveals that the out-of-plane (in-plane) magnetization is favored for M = Mn, Fe, and Ru (Co, and Rh). Therefore, we predict that the structural symmetry of (MC4S4)3 yields the QAHE only for M = Mn, Fe and Ru.

Probing the local interface properties at a graphene-MoSe in-plane lateral heterostructure: an ab initio study.

We report a theoretical study of the local interface properties at a graphene-MoSe2 (G-MoSe2) in-plane lateral heterostructure. Using a combination of first-principles density functional theory (DFT) calculations and simulations of X-ray Absorption Near-Edge Structure (XANES) spectroscopy at the C K-edge, we examined different local interface arrangements. The simulated XANES signal from interface carbon atoms showed new features compared to the pristine graphene region, which provides a way of identifying different chemical environments and/or geometries of the local interface in the G-MoSe2 lateral hybrid system.

Electronic and optical properties of hydrogenated group-IV multilayer materials.

Hydrogenated group-IV layered materials are semiconducting forms of silicene, germanene and stanene. We systematically studied the evolution of the structural, electronic and optical properties of these 2D materials as a function of the number of layers. We verify that the exfoliation energy increases upon the increase of the atomic number (Si → Sn) of the group-IV material.

Retention of contaminants Cd and Hg adsorbed and intercalated in aluminosilicate clays: A first principles study.

Layered clay materials have been used to incorporate transition metal (TM) contaminants. Based on first-principles calculations, we have examined the energetic stability and the electronic properties due to the incorporation of Cd and Hg in layered clay materials, kaolinite (KAO) and pyrophyllite (PYR). The TM can be (i) adsorbed on the clay surface as well as (ii) intercalated between the clay layers.