Related papers: Carbon clusters: From ring structures to nanograph…
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…
We present a new way of nano-engineering graphene using defect domains. These regions have ring structures that depart from the usual honeycomb lattice, though each carbon atom still has three nearest neighbors. A set of stable domain…
We consider finite discrete systems consisting of two different atomic types and investigate ground-state configurations for configurational energies featuring two-body short-ranged particle interactions. The atomic potentials favor some…
The electron-electron interaction in carbon nanostructures was studied. A new method which allows to determine the electron-electron interaction constant $\lambda_c$ from the analysis of quantum correction to the magnetic susceptibility and…
We explore an unusual nature of chemical bonding of the thorium atom with a ring of six carbon atoms (hexagon) in novel carbon materials. Our ab initio calculations of Th-based metallofullerenes (Th@C60, Th@C20) and Th bound to benzene or…
We study the distribution of hydrogen and various hydride configurations in realistic models of a-Si:H for two different concentration generated via experimentally constrained molecular relaxation approach (ECMR) [1]. The microstructure…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a…
Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their…
We have made a systematic theoretical study to determine which are the most stable structures for substitutional nitrogen defects in carbon nanotubes, by making total energy calculations via DFT. These calculations were made for a (5,5) and…
We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying isomers are…
The microstructure, electronic structure, and chemical bonding of chromium carbide thin films with different carbon contents have been investigated with high-resolution transmission electron microscopy, electron energy loss spectroscopy and…
Ground state energies for confined hydrogen (H) and helium (He) atoms, inside a penetrable/impenetrable compartment have been calculated using Diffusion Monte Carlo (DMC) method. Specifically, we have investigated spherical and ellipsoidal…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
Coupling of cluster and deformed structures are important for dynamics of nuclear structure. Threshold energy has been discussed to explain cluster structures coupling to deformed states but relation between threshold energy and excitation…
Within the framework of nonrelativisitic quantum electrodynamics we consider a single nucleus and $N$ electrons coupled to the radiation field. Since the total momentum $P$ is conserved, the Hamiltonian $H$ admits a fiber decomposition with…
The mean field approximation results in the mixed spin 1/2 Ising model and spin 1 Blume-Capel model, in the hexagonal nanowire system, are obtained from the Bogoliubov inequality. The Gibbs free energy, magnetization and critical frontiers…