Search results for " clusters"
showing 10 items of 1091 documents
Graphene and Fullenene Clusters
2017
Interacting induced-dipoles polarization in code POLAR permits calculating molecular polarizability, which is tested with endohedral metallofullerenes Scn@Cm and clusters Cn (fullerene, graphene, GR). Polarizability identifies aggregates with dissimilar numbers of atoms and separates isomers. Results are of the same order of magnitude as reference computations performed with code PAPID. Polarizability bulk limit is estimated from Clausius–Mossotti relationship. Polarizability trend for clusters vs. size is unexpected: they are more polarizable than bulk. Theory yielded the same for small Sin, Gen and GanAsm; however, experiment oppositely deferred for larger Sin, GanAsm and GenTem. Smaller …
Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4
2013
Abstract The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO 4 have been studied using the first-principles spin-polarized linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange–correlation density functional (DFT)/Hartree–Fock (HF) scheme. In addition, the local atomic structure around both Cu and W atoms has been probed using extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that, by using the hybrid DFT–HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement w…
Investigation of E0 Transition in 74Kr
2000
The N = Z+2 nucleus 74Kr has been investigated by in-beam conversion electron (CE) and γ ray spectroscopy. The electric-monopole (E0) decay was examined in order to confirm the evidence for a low-lying isomeric 0+2 state and to give insight into the mixing between the predicted coexisting prolate and oblate shapes.
Cluster calculations for H2dissociation on Cu and Ni
1988
Self-consistent cluster calculations have been carried out for hydrogen dissociation on Cu and Ni clusters using local-density theory and the LCAO-DVM expansion. We find physisorption, chemisorption and dissociation minima in the resulting two-dimensional potential energy surfaces, and for the Ni cluster, also an indication of the associative molecular chemisorption state. For Cu we find a considerable barrier at the seam separating the molecular chemisorption and dissociative minima. The analysis of one-electron levels supports the picture of Harris and Andersson that the s to d conversion present on Ni surfaces does not similarly lower the barrier on Cu surface.
Momentum and energy dissipation of hot electrons in a Pb/Ag(111) quantum well system
2021
The band structure of multilayer systems plays a crucial role for the ultrafast hot carrier dynamics at interfaces. Here, we study the energy- and momentum-dependent quasiparticle lifetimes of excited electrons in a highly ordered Pb monolayer film on Ag(111) prior and after the adsorption of a monolayer of 3,4,9,10-perylene-tetracarboxylic dianhydride (PTCDA). Using time-resolved two-photon momentum microscopy with femtosecond visible light pulses, we show that the electron dynamics of the Pb/Ag(111) quantum well system is largely dominated by two types of scattering processes: (i) isotropic intraband scattering processes within the quantum well state (QWS) and (ii) isotropic interband sca…
Carrier-induced quenching processes on the erbium luminescence in silicon nanocluster devices
2006
The luminescence-quenching processes limiting quantum efficiency in Er-doped silicon nanocluster light-emitting devices are investigated and identified. It is found that carrier injection, while needed to excite Er ions through electron-hole recombination, at the same time produces an efficient nonradiative Auger deexcitation with trapped carriers. This phenomenon is studied in detail and, on the basis of its understanding, we propose device structures in which sequential injection of electrons and holes can improve quantum efficiency by avoiding Auger processes. © 2006 The American Physical Society.
Electronic structure of poly(p-(disilanylene)phenylene)
1996
Abstract We present the geometrical and electronic structures of several isomers of poly(p-(disilanylene)phenylene), The structural analysis, performed at the 3-21G* level, shows that the isomers with the phenylene group perpendicular to the silicon backbone are the more stable conformations, displaying almost the same energy. The electronic properties, as obtained from the valence-effective Hamiltonian (VEH) band structure calculations, strongly depend on the disposition of the phenylene group into the polymeric backbone. The VEH predicts a wide and asymmetric absorption band in excellent agreement with UV experimental data.
Silicon resonator sensors: interrogation techniques and characteristics
1988
Interferometric and noninterferometric optical-fibre sensing systems for resonator vibrations are described. The quality factor variation with pressure, the temperature dependence of resonant frequency and the acceleration sensitivity are given for a double-ended tuning-fork based acceleratometer.
Mapping the polarization pattern of plasmon modes reveals nanoparticle symmetry.
2008
We study the wavelength and polarization dependent plasmon resonances of single silver and gold nanorods, triangles, cubes, and dimers with a novel single particle spectroscopy method (RotPOL). In RotPOL, a rotating wedge-shaped polarizer encodes the full polarization information of each particle within one image. This reveals the symmetry of the particles and their plasmon modes, allows analyzing inhomogeneous samples and the monitoring of particle shape changes during growth in situ.
First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal
2009
The structural and electronic properties of the neutral and positively charged oxygen vacancies (F and F + centres) in the bulk and on the (001) surfaces of SrTiO3 crystal are examined within the hybrid Hartree-Fock and density functional theory (HF-DFT) method based upon the linear combination of atomic orbital (LCAO) approach. A comparison of the formation energy for surface and bulk defects indicates a perceptible propensity for the segregation of neutral and charged vacancies to both SrO and TiO2 surface terminations with a preference in the latter case which is important for interpretation of space charge effects at ceramic interfaces. It is found that the vacancies reveal more shallow…