Related papers: Carbon clusters: From ring structures to nanograph…
Carbon nanotubes are modeled as point configurations and investigated by minimizing configurational energies including two-and three-body interactions. Optimal configurations are identified with local minima and their fine geometry is fully…
We demonstrate that the model of zero-range potentials can be successfully employed for the description of attached electrons in atomic and molecular anions, for example, negatively charged carbon clusters. To illustrate the capability of…
Our numerical calculations on small carbon clusters point to the existence of a metastable three-dimensional eight-atom cluster C$_8$ which has a shape of a six-atom triangular prism with two excess atoms above and below its bases. We gave…
The thermodynamic stability of structural isomers of $\mathrm{C}_{24}$, $\mathrm{C}_{26}$, $\mathrm{C}_{28}$ and $\mathrm{C}_{32}$, including fullerenes, is studied using density functional and quantum Monte Carlo methods. The energetic…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
In the context of characterizing nitrogen poor carbo-nitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 Bohr magnetons is demonstrated in…
The carbon nanostructures are perspective materials for the future applications. This has two reasons: first, the hexagonal atomic structure which enables a high molecular variability by placing different kinds of the defects and second,…
Motivated by the experimentally observed high mobility of gold atoms on graphene and their tendency to form nanometer-sized clusters, we present a density functional theory study of the ground state structures of small gold clusters on…
We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…
Atomically precise graphene nanoflakes, called nanographenes, have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be anticipated by Ovchinnikov-Lieb rules based on the mismatch of…
The electronic structure of the nitrogenase metal cofactors is central to nitrogen fixation. However, the P-cluster and iron molybdenum cofactor, each containing eight irons, have resisted detailed characterization of their electronic…
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…
To improve atomically controlled chemical vapor deposition (CVD) growth of graphene, understanding the evolution from various carbon species to a graphene nuclei on various catalyst surfaces is essential. Experimentally, an ultra-stable…
The low energy spectrum of finite size metallic single-walled carbon nanotubes SWNTs) is determined. Starting from a tight binding model for the $p_{z}$ electrons, we derive the low energy Hamiltonian containing all relevant scattering…
Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanorings, would change for their Mobius counterparts is an…
Minimum energy conical intersections can be used to rationalize photochemical processes. In this Letter, we examine an algorithm to locate these structures that does not require the evaluation of nonadiabatic coupling vectors, showing that…
We perform a coupled-channels study of the low-lying states in $^{13,15,17,19}_{~~~~~~~~~~~~~~~~~~~~~\Lambda}$C with a covariant energy density functional based microscopic particle-core coupling model. The energy differences of $1/2^-$ and…
We treat three-dimensional bosonic clusters wih up to N=40 atoms, interacting additively through two-body Van der Waals potentials, in the near-threshold regime. Our study inludes super-borromean systems with N atoms for which all…
A general method to obtain a representation of the structural landscape of nanoparticles in terms of a limited number of variables is proposed. The method is applied to a large dataset of parallel tempering molecular dynamics simulations of…
The electronic spectrum of metallic finite-size single-wall carbon nanotubes at low energies is derived. It is based on a tight-binding description for the interacting p_{z} electrons. Not only the forward scattering parts of the Coulomb…