Related papers: Atomistic Nature of Amorphous Graphite
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
Two-dimensional (2D) hybrid sp-sp2 carbon systems are an appealing subject for science and technology. For these materials, topology and structure significantly affect electronic and vibrational properties. We investigate here by periodic…
A magnetically trapped atom experiences an adiabatic geometric (Berry's) phase due to changing field direction. We investigate theoretically such an Aharonov-Bohm-like geometric phase for atoms adiabatically moving inside a storage ring as…
We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…
Surface resistivity of hydrogenated amorphous carbon films was measured as a function of the applied electrical field. The measured dependence shows a sharp ambipolar peak near zero gate voltage. Furthermore, we found that in some samples…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
The full three dimensional dispersion of the pi-bands, Fermi velocities and effective masses are measured with angle resolved photoemission spectroscopy and compared to first-principles calculations. The band structure by density-functional…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We report on the observation of highly anisotropic viscous electronic conducting phase in amorphous WO$_{1.55}$ films that occurs below a current (I)- and frequency (f)- dependent temperature T*(I, f). At T < T*(I, f) the rotational…
A model is proposed to study the electronic structure of slightly curved graphene sheets with an arbitrary number of pentagon-heptagon pairs and Stone-Wales defects based on a cosmological analogy. The disorder induced by curvature produces…
Amorphous carbon films have been routinely used to enhance the preparation of frozen-hydrated transmission electron microscopy (TEM) samples, either in retaining protein concentration, providing mechanical stability or dissipating sample…
GaGeTe is a layered topological semimetal that has been recently found to exist in at least two different polytypes, $\alpha$-GaGeTe ($R\bar{3}m$) and $\beta$-GaGeTe ($P6_3 mc$). Here we report a joint experimental and theoretical study of…
Electronic structure and cohesive properties of metastable hexagonal AgB_{2} and silver-deficient borides Ag_{0.875}B_{2} and Ag_{0.750}B_{2} were investigated by means of the projected augmented wave method in the framework of the density…
We present a comprehensive first-principles Density Functional Theory (DFT) analyses of the interfacial strength and bonding mechanisms between crystalline and amorphous selenium(Se) with graphene(Gr), a promising duo for energy storage…
Glasses usually represent the lower limit for the thermal conductivity of solids, but a fundamental understanding of lattice heat transport in amorphous materials can provide design rules to beat such a limit. Here we investigate the role…