Related papers: Encapsulation-Induced Alignment in Endofullerenes
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…
Fullerenes, including \ce{C60} and \ce{C70}, have been detected in various astronomical environments. Understanding how their structures evolve over time is essential for gaining insights into their life cycle and making further…
The potential role of spin in biological systems is a primary topic in quantum biology. However, much of this research focuses on electron spin. A recent hypothesis suggests that nuclear spin may be better suited to biological processes,…
The objective of this article is to investigate the profound nonlinear optical response exhibited by inversion symmetric fullerene molecules under the influence of different types of disorders described by the Anderson model. Our aim is to…
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…
Carbon chemistry has attracted a lot of attention by chemists, physicists and material scientists in the last decades. The recent discovery of graphullerene provides a promising platform for many applications due to its exceptional…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
Recently we investigated from first principles screening properties in systems where small molecules, characterized by a finite electronic dipole moment, are encapsulated into different nanocages. The most relevant result was the…
We have calculated photoionization cross-section of endohedral atoms A@CN. We took into account the polarizability of the fullerene electron shell CN that modifies the incoming photon beam and the one-electron wave functions of the caged…
The classical ground state magnetic response of fullerene molecules that resemble capped carbon nanotubes is calculated within the framework of the antiferromagnetic Heisenberg model. It is found that the magnetic response depends subtly on…
This is an investigation on the dynamical screening of an atom confined within a fullerene of finite width. The two surfaces of the fullerene lead to the presence of two surface plasmon eigenmodes. It is shown that, in the vicinity of these…
Possible reasons that confinement resonances are not observed in a recent photoionization experiment on the endohedral fullerene Ce@C82+ are explored. The effect of the polarization of the fullerene shell in response to the ionization of…
We perform a theoretical and experimental study of a system of two ultracold atoms with tunable interaction in an elongated trapping potential. We show that the coupling of center-of-mass and relative motion due to an anharmonicity of the…
Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for…
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.…
In order to construct a dielectric analog of spaser, we study theoretically and experimentally several configurations of cluster-based unit cells for an all-dielectric metasurface characterized by resonant conditions of the trapped mode…
Well-protected magnetization, tunable quantum states and long coherence time are desired for the use of magnetic molecules in spintronics and quantum information technologies. In this work, endohedral fullerene molecules M@C28 with…
Generating entanglement by simply cooling a system into a stationary state which is highly entangled has many advantages. Schemes based on this idea are robust against parameter fluctuations, tolerate relatively large spontaneous decay…
Metallocenes can be encapsulated inside the carbon nanotubes. The structural, energetic and electronic properties of organometallic MCp2@SWCNT are obtained from DFT method. We verify that such encapsulation is noncovalent functionalization,…
Systematic efforts to synthesise fullerene containing LCs have produced a variety of successful model compounds. We present a simple molecular theory relating the self-organisation observed in these systems to their molecular structure. The…