相关论文: Exploring the parameter space of an endohedral ato…
The localization of the valence electron of $H$, $Li$ and $Na$ atoms enclosed by three different fullerene molecules is studied. The structure of the fullerene molecules is used to calculate the equilibrium position of the endohedrally atom…
30 keV 111mCd and 50 keV 199mHg beams from ISOLDE were used to implant on preformed target of C60 with the thickness of 1 mg/cm2. Endofullerene compounds, viz.,111mCd@C60 and 199mHg@C60 formed during implantation were separated by…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and…
A pseudo-Jahn-Teller model describing central atom distortions is proposed for endohedral fullerenes of the form A@C$_{60}$ where A is either a rare gas or a metal atom. A critical (dimensionless) coupling $g_c$ is found, below which the…
We investigate the endofullerene system Ne@C$_{70}$, by constructing a three-dimensional Potential Energy Surface (PES) describing the translational motion of the Ne atom. We compare a plethora of electronic structure methods including:…
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 models of endofullerenes C60 and C82 with silver atom or diatomic silver are calculated with ab initio SCF Hartree-Fock methods including the full geometry optimization. Ag@C60 is a bound system with positive binding energy while…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
We demonstrate that the Auger decay rate in an endohedral atom is very sensitive to the atom's location in the fullerene cage. Two additional decay channels appear in an endohedral system: (a) the channel due to the change in the electric…
Dynamically rich nature of the high-order harmonic generation process lends itself to a variety of ways to increase photon yield and extend the harmonic cut-off frequency. We show here that high-harmonic generation from an atom confined…
We present a modified Thomas-Fermi theory that describes the increase of the hyperfine coupling constants of endohedrally enclosed atoms. We use the March boundary conditions corresponding to a positively charged spherical shell surrounding…
We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…
We studied the hydrogen atom as a system of two quantum particles in different confinement conditions; a spherical-impenetrable-wall cavity and a fullerene molecule cage. The motion is referred to the center of spherical cavities, and the…
In this Letter, we investigate the variation of endohedral A@CN potential due to addition at the center of it a positive charge, for example, in the process of atom A photoionization. Using a reasonable model to describe the fullerenes…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
Attention: this version-$2$ of the manuscript differs from its previously uploaded version-$1$ (arXiv:1112.6158v1) and subsequently published in 2012 J. Phys. B \textbf{45} 105102 only by a removed typo in Eq.(2) of version-$1$; there was…
A systematic first-principles study within density functional theory on the geometrical structures and electronic properties of unconventional fullerene C64 and its derivatives C64X4 (X = H; F;Cl;Br) has been performed. By searching through…
We examine effects of encapsulated metal atoms inside a C$_{60}$ molecule on the activation energy barrier to the Stone-Wales transformation using {\it ab initio} calculations. The encapsulated metal atoms we study are K, Ca and La which…
The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…