Related papers: Chemical bonding in carbide MXene nanosheets
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
Two-dimensional (2D) materials, especially their most prominent member, graphene, have greatly influenced many scientific areas. Moreover, they have become a base for investigating the relativistic properties of condensed matter within the…
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
Two-dimensional materials are popular in design of nanodevices. To improve bending stiffness of few-layered graphene ribbon, the relative sliding between neighboring layers should be avoided by method such as bonding them together. In this…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Structural changes in Ti1-xAlxN coated tool inserts used for turning in 316L stainless steel were investigated by XANES, EXAFS, EDS, and STEM. For coarse-grained fcc-structured Ti1-xAlxN coatings, with 0 \leq x \leq 0.62, the XANES spectrum…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…
There is growing interest in transitioning electronic components and circuitry from stiff and rigid substrates to more flexible and stretchable platforms, such as thin plastics, textiles, and foams. In parallel, the push for more…
Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly dependent on particle size and ligand coverage, yet the…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
Hydrogen adsorption on graphene-supported metal clusters has brought much controversy due to the complex nature of the bonding between hydrogen and metal clusters. The bond types of hydrogen and graphene-supported Ti clusters are…
We present in-depth measurements of the electronic band structure of the transition-metal dichalcogenides (TMDs) MoS2 and WS2 using angle-resolved photoemission spectroscopy, with focus on the energy splittings in their valence bands at the…
The valence flat bands in transition metal dichalcogenide (TMD) heterobilayers are shown to exhibit strong intralayer spin-orbit coupling. This is reflected in a simple tight-binding model with spin-dependent complex hoppings based on the…
Despite ample evidence of their influences on the transport properties of two-dimensional solids, the interrelations of reduced symmetry, electronic and thermal transport, have rarely being discussed in the context of thermoelectric…
Usually, in optical spectra of double-walled carbon nanotubes (DWCNTs) weak van der Waals coupling between the layers leads only to a small shift of transition energies with respect to their values in pristine single-walled nanotubes.…