Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
A new model potential is introduced to describe the hollow nanospheres such as fullerene and molecular structures and to obtain their electronic properties. A closed analytical solution of the corresponding treatment is given within the…
We investigate the formation of fullerene-like structures from hot Carbon gas using classical molecular dynamics, employing Brenner's potential. In particular we examine the influence of different annealing strategies on fullerene yield,…
The theory of band offsets at semiconductor interfaces has been one of Alfonso Baldereschi most cherished topics, to which he has made significant contributions, both directly and by enticing peers and disciples, including myself, to delve…
Using a single, harmonically trapped $^9$Be$^+$ ion, we experimentally demonstrate a technique for generation of arbitrary states of a two-level particle confined by a harmonic potential. Rather than engineering a single Hamiltonian that…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…
To understand the phenomenon of fullerene growth during its synthesis, an attempt is made to model a minimum energy growth route using a semi-empirical quantum mechanics code. C2 addition leading to C60 was modelled and three main routes,…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
We present a theoretical description of resonant charge transfer in collisions of nano-particles, specifically for $C_{60} + C_{60}^+$ collisions. We predict that transient bonds between colliding fullerenes can significantly extend the…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
On the basis of an analysis of theoretical and numerical studies of model systems, and of experiments on superconductivity in doped C$_{60}$, polyacenes, and the cuprate high temperature superconductors, we propose that a purely electronic…
We mathematically investigate four molecular models of buckminsterfullerene (C60) discussing the strengths and weaknesses of each, and a new orthorhombic 20-dodecahedron model is proposed to replace the traditional truncated icosahedron…
A study based on ab initio calculations is presented on the estructural, elastic, and vibrational properties of single-wall carbon nanotubes with different radii and chiralities. We use SIESTA, an implementation of…
We demonstrate remarkably enhanced yield of C60 fullerenes in an aerosol discharge chamber due to the additional presence of a strong spatial temperature gradient. The role of the temperature gradients in the increased yield of C60 and…
We present {\it ab initio} density-functional calculations of molecular solids formed from C$_{28}$-derived closed-shell fullerenes. Solid C$_{28}$H$_4$ is found to bind weakly and exhibits many of the electronic structure features of solid…
The existence of a system of short-live discrete volume-localized electron quantum levels in positively charged fullerenes is theoretically and numerically demonstrated using the example of fullerenes C60 and C20. Unlike well-studied…
We study the electronic properties of charged fullerenes and onion-like structures in the framework of a simple physical model and show the existence of a system of discrete short-lifetime quantum levels for electrons in the model well…
The matrix elements of the deformation potential of C$_{70}$ are calculated by means of a simple, yet accurate solution of the electron-phonon coupling problem in fullerenes, based on a parametrization of the ground state electronic density…
Fullerene solids doped with alkali metals (A$_3$C$_{60}$, A = K, Rb, Cs) exhibit a superconducting transition temperature ($T_c$) as high as 40 K, and their unconventional superconducting properties have been a subject of debate. With…
Conventionally, the Ih symmetry of fullerene C60 is accepted which is supported by numerous calculations. However, this conclusion results from the consideration of the molecule electron system, of its odd electrons in particular, in a…