Related papers: Electronic Structure of Single- and Multiple-shell…
Pariser-Parr-Pople (P-P-P) model Hamiltonian has been used extensively over the years to perform calculations of electronic structure and optical properties of $\pi$-conjugated systems successfully. In spite of tremendous successes of…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
After a brief discussion of the structural trends which appear with increasing number of atoms in B cages, a one-to one correspondence between the connectivity of B cages and C cage structures will be proposed. The electronic level spectra…
Strutinsky shell corrections for the Cesium-coated fullerenes were investigated. The single particle levels of electrons are obtained using the spherical mean-field potential of a shifted Wood-Saxon type. The parameters of the potential are…
The polarization-response spectrum of the fullerene C60 modeled as a homogeneous spherical plasma shell is calculated in the framework of the hydrodynamic approach allowing for the spatial dispersion caused by the Fermi-distributed valence…
Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated…
Carbyne, i.e. an infinitely long linear carbon chain (LCC), has been at the focus of a lot of research for quite a while, yet its optical, electronic, and vibrational properties have only recently started to become accessible experimentally…
We concentrate here on photon absorption as well as electron and positron scattering upon endohedrals that consist of a fullerenes shell and an inner atom A. The aim is to understand the effect of fullerene electron shell in formation of…
We study the electronic structure of multilayer graphene using a $\pi$-orbital continuum model with nearest-neighbor intralayer and interlayer tunneling. Using degenerate state perturbation theory, we show that the low-energy electronic…
The unusual electronic properties of the quantum spin Hall or Chern insulator become manifest in the form of robust edge states when samples with boundaries are studied. In this work, we ask if and how the topologically non-trivial…
We report the high-resolution far infrared vibrational properties of C60 and endohedral Kr@C60 fullerene as a function of temperature. Anomalous softening of the F1u(1) mode (526 cm-1) is observed throughout the temperature range of…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
Using far-infrared spectroscopy, we investigate the excitations of self-organized InAs quantum dots as a function of the electron number per dot, 1<n<6, which is monitored in situ by capacitance spectroscopy. Whereas the well-known two-mode…
We investigate the vibrational stability and the electronic structure of the proposed icosahedral fullerene-like cage structure of B80 [Szwacki, Sadrzadeh, and Yakobson, Phys. Rev. Lett. {\bf 98}, 166804 (2007)] by an all electron density…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
The structure depends on the mechanism of hydrolyse and polycondensation in the case sol-gel process used to obtain hybrid polymers containing uniquely covalent bonds. We computed by a tight binding calculation taking into account…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We have studied the electronic structure of two Chevrel-phase compounds, Mo$_6$Se$_{7.5}$ and Sn$_{1.2}$Mo$_6$Se$_{7.5}$, by combining photoemission spectroscopy and band-structure calculations. Core-level spectra taken with x-ray…
Since fullerene formation occurs under conditions where direct observation of atomic-scale reactions is not possible, modeling is the only way to reveal atomistic mechanisms which can lead to selection of abundant fullerene isomers (like…