Search results for "bond"
showing 10 items of 3527 documents
Theoretical Prediction and Experimental Confirmation of Charge Transfer Vibronic Excitons and Their Phase in ABO3 Perovskite Crystals
2002
AbstractThe current theoretical and experimental knowledge of new polaronic-type excitons in ferroelectric oxides - charge transfer vibronic excitons (CTVE) is discussed. It is shown that quantum chemical Hartree-Fock-type calculations using a semiempirical Intermediate Neglect of Differential Overlap (INDO) method (modified for ionic/partly ionic solids) as well as photoluminescence studies in ferroelectric oxygen-octahedral perovskites confirm the CTVE existence. Our INDO calculations for KTaO3 and KNbO3 have demonstrated that the triplet exciton is a triad centre containing one active O atom and two Ta atoms sitting on the opposite sites from this O atom. The total energy of a system is …
Fragmentation of gold clusters stored in a penning trap
1994
The collision-induced dissociation of positively charged gold clusters (2 to 23 atoms) stored in a Penning trap has been studied. After collisions with rare gases, excited clusters predominantly decay by emission of one or two atoms. The loss of two atoms occurs most likely through the emission of a dimer rather than a sequential evaporation. The minimum kinetic energies of clusters required to induce dissociation exhibit a pronounced odd-even effect. Clusters with an even number of delocalized electrons are more stable than the odd ones.
Cooperative mechanism for anchoring highly polar molecules at an ionic surface
2009
Structure formation of the highly polar molecule cytosine on the (111) cleavage plane of calcium fluoride is investigated in ultrahigh vacuum using noncontact atomic force microscopy at room temperature. Molecules form well-defined trimer structures, covering the surface as homogeneously distributed stable structures. Density-functional theory calculations yield a diffusion barrier of about 0.5 eV for individual molecules suggesting that they are mobile at room temperature. Furthermore, it is predicted that the molecules can form trimers in a configuration allowing all molecules to attain their optimum adsorption position on the substrate. As the trimer geometry facilitates hydrogen bonding…
<title>Multiphoton-absorption-induced structural changes in fused silica</title>
1991
The basic properties (light refractive index, density, mechanical strength, etc.) of fused silica are changed by the influence of high-intensity light from the glass transparency region capable of generating excitons by multiphoton absorption. The self-trapped exciton decay near the microcavity in the fused silica structure leads to the stable elementary intrinsic defect pair (nonbridging oxygen atom and three-fold-coordinated silicon atom) generation. At the large- enough light intensities near such a microcavity with a defect, the next exciton can be self- trapped. Then the next elementary defect can appear in the microcavity, and a chemical bond between it and the previously generated de…
Colossal Density-Driven Resistance Response in the Negative Charge Transfer Insulator MnS2
2021
A reversible density driven insulator to metal to insulator transition in high-spin MnS_{2} is experimentally observed, leading with a colossal electrical resistance drop of 10^{8} Ω by 12 GPa. Density functional theory simulations reveal the metallization to be unexpectedly driven by previously unoccupied S_{2}^{2-} σ_{3p}^{*} antibonding states crossing the Fermi level. This is a unique variant of the charge transfer insulator to metal transition for negative charge transfer insulators having anions with an unsaturated valence. By 36 GPa the emergence of the low-spin insulating arsenopyrite (P2_{1}/c) is confirmed, and the bulk metallicity is broken with the system returning to an insula…
A Realistic Proposal for the Observation of Zeno Phenomena in the Dynamics of Trapped Ions
2001
A realistic experimental scheme for the observation of a continuous measurement Quantum Zeno Effect in the contest of single trapped ions is proposed. Our method relies on the nonlinearities characterizing the ionic Rabi frequency far from the Lamb-Dicke regime.
Quantum many-body dynamics of coupled double-well superlattices
2008
We propose a method for controllable generation of non-local entangled pairs using spinor atoms loaded in an optical superlattice. Our scheme iteratively increases the distance between entangled atoms by controlling the coupling between the double wells. When implemented in a finite linear chain of 2N atoms, it creates a triplet valence bond state with large persistency of entanglement (of the order of N). We also study the non-equilibrium dynamics of the one-dimensional ferromagnetic Heisenberg Hamiltonian and show that the time evolution of a state of decoupled triplets on each double well leads to the formation of a highly entangled state where short-distance antiferromagnetic correlatio…
Structural Study of Star Polyelectrolytes and Their Porous Multilayer Assembly in Solution
2015
Star polyelectrolytes with responsive properties to external stimuli, such as pH, temperature and ionic condition, were utilized to fabricate layer-by-layer (LbL) microcapsules . The microstructure of star polyelectrolytes was first studied in semi-dilute solution by in situ small-angle neutron scattering (SANS). These measurements show that with the addition of salts, arms of strong cationic star polyelectrolytes will contract and the spatial ordering of the stars would be interrupted. SANS measurements were also performed on the microcapsules in order to study their internal structure and responsive properties in solution. The results show that with the increase of shell thickness, microc…
Anomalous diffusion of polymers in supercooled melts near the glass transition
2007
Two coarse-grained models for polymer chains in dense melts near the glass transition are investigated: the bond fluctuation lattice model, where long bonds are energetically favored, is studied by dynamic Monte Carlo simulation, and an off-lattice bead-spring model with Lennard-Jones forces between the beads is treated by Molecular Dynamics. We compare the time-dependence of the mean square displacements of both models, and show that they become very similar on mesoscopic scales (i.e., displacements larger than a bond length). The slowing down of motions near the glass transition is discussed in terms of the mode coupling theory and other concepts.
A Highly Sensitive Hybrid Colorimetric and Fluorometric Molecular Probe for Cyanide Sensing Based on a Subphthalocyanine Dye
2006
A highly sensitive, selective colorimetric and fluorometric molecular probe based on a subphthalocyanine dye has been developed for cyanide-anion determination in aqueous solution. It has also been shown that a carboxysubphthalocyanine derivative can be covalently anchored to transparent mesoporous nanocrystalline high-surface-area metal oxide films to detect low concentrations of cyanide anion in pure water with no interference from other anionic or cationic species.