Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
Generalizing the procedures of Girifalco and of Verheijen et al. and using results of the preceding work it has been derived the interaction potential between the molecules of different fullerenes Cn and Cm at orientationally disordered…
We have investigated the electronic properties of a C_60 molecule in between carbon nanotube leads. This problem has been tackled within a quantum chemical treatment utilizing a density functional theory-based LCAO approach combined with…
Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of the volume per C60…
The current paper presents the third part of the study devoted to composites formed by fullerene C60 and two graphene nanosheets ([C60+(5,5)] and ([C60+(9, 8)] graphene nanobuds). The formation of composites is considered from the basic…
A semi-empirical model of the infrared (IR) spectrum of the C$_{60}$ molecule is proposed. The weak IR-active modes seen experimentally in a C$_{60}$ crystalline sample are argued to be combination modes caused by anharmonicity. The origin…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
In this paper, we discuss a new way to get a quantum holonomy around topological defects in $C_{60}$ fullerenes. For this, we use a Kaluza-Klein extra dimension approach. Furthermore, we discuss how an extra dimension could promote the…
A novel fulleride Sm6C60 has been synthesized using high temperature solid state reaction. The Rietveld refinement on high resolution synchrotron X-ray powder diffraction data shows that Sm6C60 is isostructural with body-centered cubic…
Monolayer fullerene (C$_{60}$) networks combine molecular-level rigidity with crystalline connectivity, offering a promising platform for numerous applications. In this Feature article, we review the physical and chemical properties of…
Following a strong analogy with two-dimensional physics, the three-body pseudo-potential in one dimension is derived. The Born approximation is then considered in the context of ultracold atoms in a linear harmonic waveguide. In the…
Development of new greenhouse gas scavengers is actively pursued nowadays. Volatility caused solvent consumption and significant regeneration costs associated with the aqueous amine solutions motivate search for more technologically and…
In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…
The polymer dynamics of homogeneous C$_{60}$-polystyrene mixtures in the molten state are studied via molecular simulations using two interconnected levels of representation for polystyrene nanocomposites: (a) A coarse-grained…
Starting from the Random Phase Approximation (RPA), we generalize the schematic model of separable interaction defning subspaces of ph excitations with different coupling constants between them. This ansatz simplifies the RPA eigenvalue…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
Methods for creating endofullerenes have been steadily improving since their discovery, allowing for new types of endofullerenes to be created in larger numbers. When a molecule is trapped in a fullerene, the fullerene creates a harmonic…
The chemical potiential for the ground states of the atomic elements have been calculated within the semiclassical approximation The present work closely follows Schwinger and Englert's semiclassical treatment of atomic structure.
A semi-classical model describing the charge transfer collisions of $C_{60}$ fullerene with different slow ions has been developed to explain available experimental data. This data reveals multiple Breit-Wigner like peaks in the cross…
A brief review of recent microscopic calculations of nuclear pairing gap is given. A semi-microscopic model is suggested in which the ab-initio effective pairing interaction is supplemented with a small phenomenological addendum. It…
Depending on the behaviour of the complex-valued electromagnetic potential in the neighbourhood of infinity, pseudomodes of one-dimensional Dirac operators corresponding to large pseudoeigenvalues are constructed. This is a first systematic…