One possible way to promote the bond-selective chemical-reactions by frequency-modulated lasers

It is proposed in this paper that we can use frequency-modulated (FM) lasers to realize bond-selective chemical reactions or to raise the efficiency of molecular isotope separation. Examples are given for HF molecule and the C–H bond in some hydrocarbons.

Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G

Host dependent frequency upconversion of Er3+-doped oxyfluoride germanate glass

Er3+-doped oxyfluoride germanate glasses have been synthesized by the conventional melting and quenching method. The Judd-Ofelt intensity parameters were calculated based on the Judd-Ofelt theory and absorption spectra measurements. With the substitution of PbF2 for PbO, the Omega(2) parameter decreases, while the Omega(6) parameter increases. These change trends indicate that fluoride anions come to coordinate erbium cations and the covalency of the Er-O bond decreases. Structural and thermal stability properties were obtained by Raman spectra and differential thermal analysis, indicating that PbF2 plays an important role in the formation of glass network and has an important influence on the maximum phonon energy and thermal stability of host glasses. Intense green and red emissions centered at 525, 546, and 657 nm, corresponding to the transitions H-2(11/2) -> I-4(15/2), S-4(3/2) -> I-4(15/2), and F-4(9/2) -> I-4(15/2), respectively, were simultaneously observed at room temperature. With increasing PbF2 content, the intensity of red (657nm) emissions increases significantly, while that of the green (525 and 546nm) emission increases slightly. The results indicate that PbF, has more influence on the red (657nm) emission than the green (525 and 546nm) emissions in oxyfluoride germanate glasses. The possible upconversion luminescence mechanisms have also been estimated and discussed. (c) 2005 Elsevier B.V. All rights reserved.

Sol-gel combustion synthesis and luminescent properties of nanocrystalline YAG : Eu3+ phosphors

EU3+ -doped Y3Al5O12 (YAG:Eu3+) phosphors were synthesized by a facile sol-gel combustion method. In this process, citric acid traps the constituent cations and reduces the diffusion length of the precursors. YAG phase is obtained through sintering at 900 degrees C for 2h. There were no intermediate phases such as YAlO3 (YAP) and Y4Al2O9 (YAM) observed. The charge transfer band of nanocrystalline phosphors shows a shift toward the high-energy side, compared with that of amorphous ones due to lower covalency of Eu-O bond for nanocrystalline phosphors. The higher concentration quenching in YAG:EU3+ nanophosphors may be caused by the confinement effect on resonant energy transfer of nanocrystalline. It also indicates that the sol-gel combustion synthesis method provides a good distribution of Eu3+ activators in YAG host. (c) 2005 Elsevier B.V. All rights reserved.

Mechanical and chemical bonding properties of ground state BeH2

The crystal structure, mechanical properties and electronic structure of ground state BeH2 are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at equilibrium volume are well consistent with experimental results. Elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. The bulk modulus B, Shear modulus G, Young's modulus E, and Poisson's ratio upsilon are deduced from the elastic constants. The bonding nature in BeH2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. The ionicity in the Be-H bond is mainly featured by charge transfer from Be 2s to H 1s atomic orbitals while its covalency is dominated by the hybridization of H 1s and Be 2p states. The Bader analysis of BeH2 and MgH2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each Be (Mg) atom to H atoms.

ON THE DANGLING-BOND RELAXATION PROBLEM IN HYDROGENATED AMORPHOUS-SILICON

The influence of pulsed bias light excitation on the absorption in the defect region of undoped a-Si:H film has been investigated. Ac constant photocurrent method has been used to measure the absorption spectrum. The absorption in the defect region increases with the light pulse duration.The analysis of obtained results does not support the existence of a long time relaxation process of dangling-bond states in a-Si:H.

Nondestructive measurements of stoichiometry in undoped semi-insulating gallium arsenide by x-ray bond method

The influences of microdefects and dislocations on the lattice parameters of undoped semi-insulating GaAs single crystals were analyzed, and a novel nondestructive method for measuring stoichiometry in undoped semi-insulating GaAs was established in this letter. The comparison of this method with coulometric titration indicates that the method of nondestructive measurements is indeed convenient and reliable. (C) 1996 American Institute of Physics.

半绝缘GaAs单晶化学配比的X射线双晶衍射Bond方法测量

利用X射线双晶衍射Bond方法，精确测量了各种条件下生长的半绝缘GaAs的晶格参数。建立了过量As在晶体中存在的间隙原子对模型，在理论上找到了影响半绝缘GaAs晶格参数的根本原因。并建立了半绝缘GaAs晶格参数与化学配比的关系，实现了化学配比的无损测量。这对于GaAs单晶的制备和相关光电子器件的研究具有重要意义。

Light-induced change of Si-H bond absorption in hydrogenated amorphous silicon

Device-quality a-Si:H films were prepared by glow discharge CVD with pure or H-diluted silane as well as by hot-wire CVD. The hydrogen content was varied from similar to 2 to 15 at. %. The Si-H bond absorption and its light-soaking-induced changes were studied by IR and differential IR absorption spectroscopes. The results indicate that the more stable sample exhibits an increase of the absorption at wave number similar to 2000 cm(-1), and the less stable one exhibits a decrease at similar to 2040 cm(-1) and an increase at similar to 1880 cm(-1).