Related papers: Carbon clusters: From ring structures to nanograph…
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed…
We find that spin-polarized ground states emerge in nanofacets which are self-organized on SiC (0001) surfaces. Our large-scale density-functional calculations reveal that the nanofacet formed by bunching of single bilayer steps generates…
Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…
We present novel structural motifs for boron-carbon nano-cages of the stochiometries B12C48 and B12C50, based on first principle calculations. These configurations are distinct from those proposed so far by the fact that the boron atoms are…
Graphene is a carbon molecule with the structure of a honeycomb lattice. We show how this structure can arise in two dimensions as the minimizer of an interaction energy with two-body and three-body terms. In the engineering literature, the…
We use density functional theory to quantify finite size and shape effects for gold nanoclusters. We concentrate on the computation of binding energy as a function of bond length for icosahedral and cuboctohedral clusters. We find that the…
To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
We present a new approach for the generation of stable structures of nanoclusters using deep learning methods. Our method consists in constructing an artificial potential energy surface, with local minima corresponding to the most stable…
The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
To calculate the magnetic ground state of nanoparticles we present a self-consistent first principles method in terms of a fully relativistic embedded cluster multiple scattering Green's function technique. Based on the derivatives of the…
Using the minima hopping global geometry optimization method on the density functional potential energy surface we study medium size and large boron clusters. Even though for isolated medium size clusters the ground state is a cage like…
Exact calculations of collective excitations and charge/spin (pseudo)gaps in an ensemble of bipartite and nonbipartite clusters yield level crossing degeneracies, spin-charge separation, condensation and recombination of electron charge and…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…
The energetics of transformation of a planar fragment of a graphite monolayer into a spherical cluster is studied. The path considered is that a flat cluster rolls up into a segment of a spherical shell. The energy landscape of the process…
We introduce two simple models to study the effect of a spatially localized transverse electric field on the low-energy electronic structure of semiconducting carbon nanotubes. Starting from the Dirac Hamiltonian for the low energy states…
The classical theory of grain nucleation suffers from both theoretical and predictive deficiencies. We strive to alleviate these deficiencies in our understanding of dust formation and growth by utilizing an atomistic model of nucleation.…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…