In this paper, a multilevel component mode synthesis (MCMS) approach is presented for the calculation of the phonon density of states (PDOS) of nanocomposite structures. In this approach, the nanocomposite structures are described by hierarchical levels of substructures. The phonon frequencies and modes are first computed for the bottom level substructures by using the theory of lattice dynamic...

We investigate the principal properties of ac transport through a resonant cavity with multileads. In terms of Green’s function and the coupling strengths of the system, a set of general expressions for the partial densities of states ~PDOS! can be derived in an unambiguous way. In particular we derive the PDOS with a reflection property. All the PDOS’s are in an explicit and compact form. Base...

The process of spontaneous emission can be dramatically modified by optical microstructures and nanostructures. We have studied the modification of fluorescence dynamics using a variable thickness polymer spacer layer fabricated using layer-by-layer self-assembly with nanometer accuracy. The change in fluorescence lifetime with spacer layer thickness agrees well with theoretical predictions bas...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...