Search results for "Clusters"
showing 10 items of 1274 documents
Electronic structure of Gold, Aluminum and Gallium Superatom Complexes
2011
Using ab initio computational techniques on crystal determined clusters, we report on the similarities and differences of Al${}_{50}$(C${}_{5}$(CH${}_{3}{{)}_{5})}_{12}$, Ga${}_{23}$(N(Si(CH${}_{3}{)}_{3}$)${}_{2}$)${}_{11}$, and Au${}_{102}$(SC${}_{7}$O${}_{2}$H${}_{5}$)${}_{44}$ ligand-protected clusters. Each of the ligand-protected clusters in this study shows a similar stable character which can be described via an electronic shell model. We show here that the same type of analysis leads consistently to derivation of a superatomic electronic counting rule, independently of the metal and ligand compositions. One can define the cluster core as the set of atoms where delocalized single-an…
First-principles and semi-empirical calculations for bound hole polarons in KNbO3
1999
The ab initio linear muffin-tin-orbital (LMTO) formalism and the semi-empirical method of the Intermediate Neglect of the Differential Overlap (INDO) based on the Hartree-Fock formalism are combined for the study of the hole polarons (a hole trapped nearby the cation vacancy) in a cubic phase of KNbO3 perovskite crystals. The 40-atom and 320-atom supercells were used, respectively. We predict existence of both, one-site and two-site (molecular) polarons with close optical absorption energies (0.9 eV and 0.95 eV). The relevant experimental data are discussed.
Multicomponent density-functional theory for electrons and nuclei
2006
We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which our theory is formulated are the nuclear N-body density and the electron density expressed in coordinates referring to the nuclear framework. For these two densities coupled Kohn-Sham equations are derived and the electron-nuclear correlation functional is analyzed in detail. The formalism is tested on the hydrogen molecule $H_2$ and its positive ion $H_2^+$ using several approximations for the electron-nuclear correlation functional.
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
1998
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-cente…
Vacuum field correlations and three-body Casimir-Polder potential with one excited atom
2004
The three-body Casimir-Polder potential between one excited and two ground-state atoms is evaluated. A physical model based on the dressed field correlations of vacuum fluctuations is used, generalizing a model previously introduced for three ground-state atoms. Although the three-body potential with one excited atom is already known in the literature, our model gives new insights on the nature of non-additive Casimir-Polder forces with one or more excited atoms.
Dynamical Casimir-Polder interaction between an atom and surface plasmons
2013
We investigate the time-dependent Casimir-Polder potential of a polarizable two-level atom placed near a surface of arbitrary material, after a sudden change in the parameters of the system. Different initial conditions are taken into account. For an initially bare ground-state atom, the time-dependent Casimir-Polder energy reveals how the atom is "being dressed" by virtual, matter-assisted photons. We also study the transient behavior of the Casimir-Polder interaction between the atom and the surface starting from a partially dressed state, after an externally induced change in the atomic level structure or transition dipoles. The Heisenberg equations are solved through an iterative techni…
A simple quantum gate with atom chips
2005
We present a simple scheme for implementing an atomic phase gate using two degrees of freedom for each atom and discuss its realization with cold rubidium atoms on atom chips. We investigate the performance of this collisional phase gate and show that gate operations with high fidelity can be realized in magnetic traps that are currently available on atom chips.
Quantum state engineering in a cavity by Stark chirped rapid adiabatic passage
2006
We propose a robust scheme to generate single-photon Fock states and atom-photon and atom-atom entanglement in atom-cavity systems. We also present a scheme for quantum networking between two cavity nodes using an atomic channel. The mechanism is based on Stark-chirped rapid adiabatic passage (SCRAP) and half-SCRAP processes in a microwave cavity. The engineering of these states depends on the design of the adiabatic dynamics through the static and dynamic Stark shifts.
First-principles investigation of the bulk and low-index surfaces ofMoSe2
2014
In the framework of density functional theory, the geometry, electronic structure, and magnetic properties of the bulk and low index surfaces of $\mathrm{Mo}{\mathrm{Se}}_{2}$ have been studied. We have carried out calculations with various exchange-correlation functionals to select one which is able to describe the van der Waals (vdW) interactions and gives the best geometry compared with experiments. The inclusion of the vdW forces, however, does not guarantee a reliable description for the geometry of this compound: some vdW functionals strongly overestimate the interlayer distance, similar to GGA functionals. Our investigation shows that the recently introduced optB86b-vdW functional yi…
Stable and metastable hard-sphere crystals in fundamental measure theory
2013
Using fully minimized fundamental measure functionals, we investigate free energies, vacancy concentrations and density distributions for bcc, fcc and hcp hard-sphere crystals. Results are complemented by an approach due to Stillinger which is based on expanding the crystal partition function in terms of the number n of free particles while the remaining particles are frozen at their ideal lattice positions. The free energies of fcc/hcp and one branch of bcc agree well with Stillinger's approach truncated at n=2. A second branch of bcc solutions features rather spread-out density distributions around lattice sites and large equilibrium vacancy concentrations and is presumably linked to the …