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Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
We study the parametric interaction between a single Nitrogen-Vacancy electronic spin and a diamond mechanical resonator in which the spin is embedded. Coupling between spin and oscillator is achieved by crystal strain, which is generated…
Composite cathode coatings made of a high energy density layered oxide (Li1.2Ni0.15Mn0.55Co0.1O2, theoretical capacity ~377 mAh/g), polyvinylidene fluoride (PVdF) binder, and electron-conduction additives, were bonded to an elastic…
The stereochemistry of 6s2 (E) lone pair of divalent Pb and trivalent Bi (PbII and BiIII designated by M*) in structurally related PbO, PbFX (X= Cl, Br, I), BiOX (X= F, Cl, Br, I) and Bi2NbO5F is rationalized. The lone pair LP presence…
The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…
Electron doped rhombohedral multilayer graphene at high displacement field features an exceptionally flat band minimum with near-ideal quantum geometry. Experiments in this regime observe the formation of a 'quarter metal,' in which the…
Polarization resolved, Raman scattering response due to E$_{2g}$ phonon in monolayer graphene has been investigated in magnetic fields up to 29 T. The hybridization of the E$_{2g}$ phonon with only the fundamental inter Landau level…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
First-principles calculations are presented for the layered perovskite Ca$_3$Mn$_2$O$_7$. The results reveal a rich set of coupled structural, magnetic and polar domains in which oxygen octahedron rotations induce ferroelectricity,…
Multiferroicity and magnetodielectric coupling in metal-organic-frameworks (MOFs) is rare and so far restricted mainly to formate-based systems with perovskite structure. In the course of this work we designed a tetragonal framework…
We report a double-layer electronic system made of two closely-spaced but electrically isolated graphene monolayers sandwiched in boron nitride. For large carrier densities in one of the layers, the adjacent layer no longer exhibits a…
Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $\alpha'$-4H, was…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
We study an epitaxial graphene monolayer with bilayer inclusions via magnetotransport measurements and scanning gate microscopy at low temperatures. We find that bilayer inclusions can be metallic or insulating depending on the initial and…
Despite its fundamental importance for nano physics and chemistry and potential device applications, the relationship between atomic structure and electronic transport in molecular nanostructures is not well understood. Thus the…
Transition metal dichalcogenides (TMDs) are a class of widely studied 2D layered materials which exist in various polymorphs. The 1T' phase of MoTe2 is of prime importance as it has been reported to show quantum spin hall (QSH) behavior…
We report on the transport properties of hybrid devices obtained by depositing graphene on a LaAlO3/SrTiO3 oxide junction hosting a 4 nm-deep two-dimensional electron system. At low graphene-oxide inter-layer bias the two electron systems…
We have analyzed the low-energy electron attachment to wobble base pairs using the equation motion coupled cluster method and extended basis sets. A doorway mechanism exists for the attachment of the additional electron to the base pairs,…
In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…
Synthetic materials and heterostructures obtained by the controlled stacking of exfoliated monolayers are emerging as attractive functional materials owing to their highly tunable properties. We present a detailed scanning tunneling…