Related papers: Ab-initio modeling of an anion $C_{60}^-$ pseudopo…
Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture…
We developed a novel pathway to highly efficiently synthesize the [60]Fullerene (C$_{60}$)-Cyclodextrin (CD) complex, which is termed as solvent-induced reversible recognition. Three kinds of typical complexes, namely,…
We review the recent theoretical treatment of fullerenes as pi-conjugated systems. Polaronic properties due to the Jahn-Teller type effects are mainly discussed. (1) A Su-Schrieffer-Heeger type electron-phonon model is applied to…
We investigate the motion of a nano tippe top, which is formed from a C60 fullerene, and which is assumed to be spinning on either a graphene sheet or the interior of a single-walled carbon nanotube. We assume no specific geometric…
Experimental studies of superconductivity properties of fullerides are briefly reviewed. Theoretical calculations of the electron-phonon coupling, in particular for the intramolecular phonons, are discussed extensively. The calculations are…
Modification induced by 110 MeV Ni ion irradiated thin film samples of C60 on Si and quartz substrates were studied at various fluences. The pristine and irradiated samples were investigated using Raman spectroscopy, electrical conductivity…
Extending our previous work \cite{filinov-etal.jpa03ik} we present a detailed discussion of accuracy and practical applications of finite-temperature pseudopotentials for two-component Coulomb systems. Different pseudopotentials are…
The pseudopotential theory is extended to the Bogoliubov-de Gennes equations to determine the excess energy when one atom is added to the trapped superfluid Fermi system with even number of atoms. Particular attention is paid to systems…
We present a zero-range pseudopotential applicable for all partial wave interactions between neutral atoms. For p- and d-waves we derive effective pseudopotentials, which are useful for problems involving anisotropic external potentials.…
Photoionization of a Xe atom confined inside C$_{60}$ has been studied using the random phase approximation with exchange (RPAE) method. The C$_{60}$ fullerene has been descr ibed by an attractive short range spherical well with potential…
Context: Mutual neutralization between cations and anions play an important role in determining the charge-balance in certain astrophysical environments. However, empirical data for such reactions involving complex molecular species has…
On the basis of a topological discussion as well as an {\it ab initio} calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the…
The approximate representation of a quantum solid as an equivalent composite semi-classical solid is considered for insulating materials. The composite is comprised of point ions moving on a potential energy surface. In the classical bulk…
The remarkable physical properties of buckminsterfullerene, C$_{60}$, have attracted intense research activity since its original discovery. Total quantum state resolved measurements of isolated C$_{60}$ molecules have been of particularly…
A synthesis technology of endohedral fullerenes such as Fe@C60 has developed with an electron cyclotron resonance (ECR) ion source. The production of N@C60 was reported. However, the yield was quite low, since most fullerene molecules were…
The half-life of 7Be implanted in a C60 pellet and gold foil has been measured to be about the same within about 0.2%. Using a radiochemical technique, we also measured that the probability of formation of endohedral 7Be@C60 by nuclear…
Ab initio simulations are capable of providing detailed information of material behavior at the nanoscale. Simulating experimentally relevant situations is, however, often computationally intense. Using hybrid approaches between ab initio…
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 deeper insight into electron elastic scattering off endohedral fullerenes $A$@C$_{60}$ is provided. The study accounts for polarization of both the encapsulated atom $A$ and C$_{60}$ cage by an incident electron. It is carried out in the…
The Coulomb pseudo-potential $\mu^*$ is extracted by fitting the numerically calculated transition temperature $T_c$ of the Eliashberg-Nambu equation which is extended to incorporate the narrow-band effects, that is, the vertex correction…