Related papers: Encapsulation-Induced Alignment in Endofullerenes
Fullerene cages allow the confinement of single molecules and the construction of molecular assemblies whose properties strongly deviate from those of free species. In this work, we employ the density-matrix renormalization group method to…
Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface (PES) determination as examples of…
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…
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…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
Filling of single-wall carbon nanotubes with C59N azafullerene derivatives is reported from toluene solvent at ambient temperature. The filling is characterized by high resolution transmission electron microscopy and Raman spectroscopy. The…
Recent experiments have shown that fullerene and fluorofullerene molecules can produce interference patterns. These molecules have both rotational and vibrational degrees of freedom. This leads one to ask whether these internal motions can…
The electron-conduction properties of fullerene chains are examined by first-principles calculations based on the density functional theory. The conductivity of the C$_{60}$ dimer is low owing to the constraint of the junction of the…
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…
A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3)…
Is it possible to design a supramolecular cage that would "solvate" the excess electron in the same fashion in which several solvent molecules do that co-operatively in polar liquids? Two general strategies are outlined for "electron…
The infrared bar-spectrum of a single ammonia molecule encapsulated in nano-cage C$_{60}$ fullerene molecule is modelled using the site inclusion model successfully applied to analyze spectra of CO$_2$ isotopologues isolated in rare gas…
We investigate from first principles screening effects in endohedral complexes when small molecules, characterized by a finite electronic dipole moment, such as HF, LiF, NaCl, and H$_2$O, are encapsulated into different nanoscale cages. We…
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…
Fullerene like cages and naonotubes of carbon and other inorganic materials are currently under intense study due to their possible technological applications. First principle simulations of these materials are computationally challenging…
The change of conductance of single molecule junctions in response to various external stimuli is the fundamental mechanism for single-molecule electronic devices with multiple functionalities. We propose a concept that the conductance of…
We offer a new theoretical interpretation for the effect of enhanced electron density at $^7$Be nucleus encapsulated in fullerene C$_{60}$. Our {\it{ab initio}} Hartree-Fock calculations show that electron density at the $^7$Be nucleus in…
We suggest that it might be possible to trap the electron in a cavity of a macrocycle molecule, in the same way this trapping occurs cooperatively, by several solvent molecules, in hydroxylic liquids. Such an encapsulated electron is a…
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…