Related papers: Interlayer binding energy of graphite -- A direct …
The tight-binding model of a graphene bilayer is used to find the gap between the conduction and valence bands, as a function of both the gate voltage and as the doping by donors or acceptors. The total Hartree energy is minimized and the…
Superperiodic patterns were observed by STM on two kinds of finite-sized graphene sheets. One is nanographene sheets inclined from a highly oriented pyrolitic graphite (HOPG) substrate and the other is several-layer-thick graphene sheets…
We present a direct calculation by molecular-dynamics computer simulation of the crystal/melt interfacial free energy, $\gamma$, for a system of hard spheres of diameter $\sigma$. The calculation is performed by thermodynamic integration…
We describe how the out-of-plane dielectric polarizability of monolayer graphene influences the electrostatics of bilayer graphene -- both Bernal (BLG) and twisted (tBLG). We compare the polarizability value computed using density…
The thermodynamics of solid/liquid interfaces under nanoconfinement has tremendous implications for liquid transport properties. Here using molecular dynamics, we investigate graphite nanoslits and study how the water/graphite interfacial…
The tight-binding model is closely associated with the modified layer-based random-phase approximation to thoroughly investigate the electron-electron interactions in sliding bilayer graphene. The Coulomb interactions and intralayer and…
We address a simple but fundamental issue arising in the study of graphene, as well as of other systems that have a crystalline structure with more than one atom per unit cell. For these systems, the choice of the tight-binding basis is not…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
In this work, we have comprehensively studied the effect of auxiliary intercalating agents on the thermal conductivity of expanded graphite (EG) polymer composites. We report an ultra-high enhancement of 4030% in thermal conductivity of…
We report the results of exact diagonalization studies of Hubbard models on a $4\times 4$ square lattice with periodic boundary conditions and various degrees and patterns of inhomogeneity, which are represented by inequivalent hopping…
We develop a density matrix formalism in the length gauge to calculate the nonlinear response of intrinsic monolayer graphene at terahertz frequencies. Employing a tight-binding model, we find that the interplay of the interband and…
Sensing characteristics of few-layer graphenes for NO2 and humidity have been investigated with graphene samples prepared by the thermal exfoliation of graphitic oxide (EG), conversion of nanodiamond (DG) and arc-discharge of graphite in…
In this paper we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from…
There has been a lot of excitement around the observation of superconductivity in twisted bilayer graphene, associated to flat bands close to the Fermi level. Such correlated electronic states also occur in multilayer rhombohedral stacked…
We report studies of the magnetospectroscopy of graphite into a new regime of high energies and ultra-high magnetic fields which allows us to perform the first spectroscopic studies of the interlayer split off bands, $E_{1}$ and $E_{2}$.…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
The hypertriton is predicted to have a small binding energy (a weighted average of about 150 keV), consistent with a large matter radius (~ 10 fm), larger than the historical 11Li halo discovered more than 35 years ago. But the reported…
The role of interlayer bonds in the two-dimensional (2D) materials "beyond graphene" and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide…
We use the tip of the scanning tunneling microscope (STM) to manipulate single weakly bound nanometer-sized sheets on the the highly oriented pyrolytic graphite (HOPG) surface through artifically increasing the tip and sample interaction in…
In this paper we propose a mechanism for the induction of energy gaps in the spectrum of graphene and its bilayer, when both these materials are covered with water and ammonia molecules. The energy gaps obtained are within the range 20-30…