Related papers: Cohesion Energetics of Carbon Allotropes : Quantum…
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
Carbon-based nanostructures have unparalleled electronic properties. At the same time, using an allotrope of carbon as the contacts can yield better device control and reproducibility. In this work, we simulate a single-electron transistor…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
We consider the effect of the Coulomb interaction in strained graphene using tight-binding approximation together with the Hartree-Fock interactions. The many-body energy dispersion relation, anisotropic Fermi velocity renormalization and…
The reflectivity of low energy electrons from graphene on copper substrates is studied both experimentally and theoretically. Well-known oscillations in the reflectivity of electrons with energies 0 - 8 eV above the vacuum level are…
Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…
Graphyne is a two-dimensional carbon allotrope of graphene. Its structure is composed of aromatic rings and/or carbon-carbon bonds connected by one or more acetylene chains. As some graphynes present the most of the excellent properties of…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Many calculations require a simple classical model for the interactions between sp^2-bonded carbon atoms, as in graphene or carbon nanotubes. Here we present a new valence force model to describe these interactions. The calculated phonon…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
The conversion of multilayer graphenes into sp^3-bonded carbon films on metal surfaces (through hydrogenation or fluorination of the outer surface of the top graphene layer) is indicated through first-principles computations. The main…
Optical conductivity of graphene is studied using Quantum Monte Carlo calculations. We start from Euclidean current-current correlator and extract $\sigma (\omega)$ from Green-Kubo relations using Backus-Gilbert method. Calculations were…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
In this paper a model for $3d$-subsystem of transition $3d$-metals has been proposed and used for calculation of the cohesive energy dependent on $3d$-band filling of particular metal, its bandwidth and effective intra-atomic interaction…
The significant electron-electron interactions that characterize the {\pi}-electrons of graphene nanoribbons (GNRs) necessitate going beyond one-electron tight-binding description. Existing theories of electron-electron interactions in GNRs…
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, are obtained and their structures, stabilities and electronic…