Growth and vibrational spectra of doped KMgF3 single crystal

The different ions doped KMgF3 single crystals are prepared by the vertical Bridgman method. The near-infrared absorption spectra for different parts of all as-growth crystals indicate that there is the best transparency in middle part. The correlation between the vibronic frequencies of Eu2+ and the site displacement of Cu+ co-doped ions is firstly studied, which indicates that Cu+ ions replace the site of the Mg2+ ions. The co-doped Eu2+ counteracts the charge misfit causing by the replacement of Mg2+ with Cu+. The overlapping of the emission spectra of the Eu2+ and the excitation spectra of the Cu+ results in the energy transfer from Eu2+ to Cu+.

Vibrational spectra and structure of zinc phthalocyanine

Semi-empirical molecular orbital calculations using PM3 Hamiltonian were employed to determine qualitative assignments of the vibrational spectrum of zinc phthalocyanine (ZnPc). The assignments are from the potential energy distribution calculations in the normal coordinate analysis and optimized geometry in the PM3 calculations. The structure of the ZnPc molecule is also deduced. (C) 1999 Elsevier Science B.V. All rights reserved.

Structures and vibrational spectra of C-2 and LaC2+ clusters

C-2 and LaC2+ were studied using Hartree-Fock(HF), B3LYP (Becke 3-paremeter-Lee-Yang-Parr) density functional method, second-order Moller-Plesset perturbation (MP2) and coupled cluster singles and doubles with non-iterative triples(CCSD(T)) methods. The basis set employed was LANL1DZ. Geometries, vibrational frequencies and other quantities were reported. The results showed that for C-2, all the methods performed well for low spin state (singlet), while only HF and B3LYP remained so for high spin state (triplet). For LaC2+, four isomers were presented and fully optimized. The results suggested that linear isomers with C-infinity v and D-infinity h symmetries were predicted to be saddle points on the energy surface for all the methods, while for isomers with C-2 upsilon and C-s symmetries, they were local minima except C-2 upsilon at B3LYP level, and were isoenergetic at HF, MP2 and CCSD(T) levels, near isoenergetic at B3LYP level. From the differences between HOMO and LUMO, it is also known that the isomers with C-2 upsilon and C-s symmetries offer the largest values and therefore correspond to the most stable structure. For La-C bond lengths, B3LYP gives the shortest, the order is B3LYP

Structure, Stability and Vibrational Spectra of LaC_5~n(n=-1,0,+1) Clusters

用密度泛含方法研究了ＬａＣ５ｎ（ｎ＝－１，０，＋１）分子簇的结构和稳定性及振动光谱，对这个六原子体系提出了三种可能构型，点群结构为Ｃ２ｖ对称性．第一个构型为Ｌａ接在弯曲的Ｃ５链上，第二个是Ｌａ通过二个键与Ｃ５环相连第三个是Ｌａ通过一个键与Ｃ５环相连；结果表明，第一个构型即当Ｌａ接在弯曲的Ｃ５链上时能量最低．振动光谱分析指出，当ｎ＝－１时，第二个构型为局域极小值；当ｎ＝＋１时，第一个和第二个构型为局域极小值；对ｎ＝０，局域极小值没有找到.

PREPARATION, CRYSTAL-STRUCTURE, AND VIBRATIONAL-SPECTRA OF PEROVSKITE-TYPE MIXED OXIDES LAM(Y)M'(1-Y)O(3) (M,M'=MN, FE, CO)

Three series of samples LaMnyCo1-yO3+/-lambda, LaFeyMn1-yO3+/-lambda, and LaFeyCo1-yO3+/-lambda (y = 0.0 to 1.0) with Perovskite structure were prepared by an explosion method different from the generally used ceramic techniques. The variation of crystal

Infrared spectra and VUV excitation properties of BaLnB(9)O(16): Re (Ln = La, Gd; Re = Eu, Tb)

The infrared spectra of BaLnB(9)O(16):Re, along with the VUV excitation spectra, have been measured. The spectra were tentatively interpreted in terms of the data on absorptions of the borate groups and band structure. It was observed that there are absorption due to BO3 and BO4 groups, indicating that there are BO3 and BO4 groups in BaLnB(9)O(16). It is found that absorption of the borate groups is located in the range from 120 to 170 mn. This result reveals that there is an energy transfer from host to the rare earth ions. It also observed that the energy of charge transfer band, the host absorption, the total crystal field splitting of d-levels of Tb3+ increase with the decrease in the Ln(3+) radius. (C) 2001 Elsevier Science B.V. All rights reserved.

Vibrational spectrum and luminescence properties of the system Al2O3-B2O3-Eu2O3

The system Al2O3-B2O3-Eu2O3, with Al/B ratio varying from 4.5 to 2 and Eu/(Al+B)=0.02, was synthesized by solid state reaction. The vibrational spectra of the system Al2O3-B2O3-Eu2O3 were investigated. It was found that no definite change in the regions of 1200 similar to 1000 cm(-1) due to the adsorption BO4 groups with decreasing Al/B ratio, indicating no Al3+ ion was substituted by Eu3+ ions and other changes revealed that there was an amorphous phase and Eu3+ ions may dope into the amorphous phase. The studies on the luminescent properties of the system Al2O3-B2O3 also show that Eu3+ ions dope into amorphous phase. The investigations on the phonon sideband of Eu3+ indicate that electron-phonon coupling strength decreases with Al/B ratio change from 3 to 2, leading to the non-radiative decay rate decreases and the Eu3+-emission intensity increase.

Algebraic approach to stretching vibrational spectrum of H2S

The stretching vibrational spectra of H2S have been calculated by using the algebraic model, and the local mode characteristics have been analyzed. Within the vibrational quanta v=5, the standard deviation is 1.71 cm(-1), which is better than that from the local model HCAO model calculation.

Intense frequency upconversion luminescence in Yb3+/Tm3+-codoped oxychloride germanate glasses

Yb3+/Tm3+-codoped oxychloride germanate glasses for developing potential upconversion lasers have been fabricated and characterized. Structural properties were obtained based on the Raman spectra analysis, indicating that PbCl2 plays an important role in the formation of glass network and has an important influence on the maximum phonon energies of host glasses. Intense blue and weak red emissions centered at 477 and 650 nm, corresponding to the transitions (1)G(4) -> H-3(6) and (1)G(4) -> H-3(4), respectively, were observed at room temperature. With increasing PbCl2 content, the intensity of blue (477 nm) emission increases significantly, while the red (650 nm) emission increases slowly. The results indicate that PbCl2 has more influence on the blue emissions than the red emission in oxychloride germanate glasses. The possible upconversion mechanisms are discussed and estimated. Intense blue upconversion luminescence indicates that these oxychloride germanate glasses can be used as potential host material for upconversion lasers. C (c) 2005 Springer Science + Business Media, Inc.

Effect of PbCl2 addition on structure, OH- content, and upconversion luminescence in Yb3+/Er3+-codoped germanate glasses

Yb3+/ Er3+-codoped oxychloride germanate glasses have been synthesized by a conventional melting and quenching method. Structural properties were obtained based on Raman-spectra investigation, indicating that PbCl2 plays an important role in the formation of the glass network and has an important influence on the phonon density and the maximum phonon energy. The Judd - Ofelt intensity parameters and quantum efficiencies were calculated based on the Judd - Ofelt theory and lifetime measurements. The enhanced upconversion luminescence intensity of Er3+ with increasing PbCl2 content could not be explained only by the maximum phonon-energy change of the host glasses. For the first time, the effect of PbCl2 addition on phonon density, OH- content, and upconversion luminescence in oxychloride glasses has been discussed and evaluated. The results show that the effect of phonon density and OH- content on upconversion luminescence in oxychloride glasses is much stronger than that of the decrease of the maximum phonon energy. The possible upconversion luminescence mechanisms have also been estimated and are discussed.

Effect of chloride ions' introduction on structural, thermal stability, and spectroscopic properties in Yb3+Er3+-codoped germanate-bismuth-lead glasses

Yb3+Er3+-codoped chloride-modified germanate-bismuth-lead glasses have been synthesized by the conventional melting and quenching method. Structural and thermal stability properties have been obtained on the basis of the Raman spectra and differential thermal analysis, which indicate that the PbCl2 addition has an important influence on the phonon density of states, maximum phonon energy, and thermal stability of host glasses. The Judd-Ofelt intensity parameters and quantum efficiencies were calculated on the basis of the Judd-Ofelt theory and lifetime measurements. For the 1.53 mu m emission band, the full widths at the half-maximum increase and peak wavelengths are blueshifted with increasing PbCl2 content. Moreover, the effect of the PbCl2 addition on the phonon density of states, OH- content, and upconversion luminescence has been discussed and evaluated. Our results reveal that, with increasing PbCl2 content, the decrease of phonon density and OH- content contributes more to the enhanced upconversion emissions than that of maximum phonon energy. (c) 2005 Optical Society of America

Structural and upconversion fluorescence properties of Er3+/Yb3+-codoped lead-free germanium-bismuth glass

We study the structural and infrared-to-visible upconversion fluorescence properties of Er3(+)/Yb3+-codoped lead-free germanium-bismuth glass. The structure of lead-free germanium-bismuth-lanthanum glass is investigated by peak-deconvolution of Raman spectroscopy. Intense green and red emissions centred at 525, 546, and 657nm, corresponding to the transitions H-2(11/2) -> (IT15/2)-I-4 -> S-4(3/2) -> 4I(15/2), and F-4(9/2) -> I-4(15/2), respectively, are observed at room temperature. The quadratic dependence of the 525, 546, and 657nm emissions on excitation power indicates that a two-photon absorption process occurs under 975nm excitation.

Green and red upconversion luminescence in ytterbium-sensitized erbrium-doped novel lead-free germanium bismuth lanthanum glass

Structural and infrared-to-visible upconversion fluorescence properties in ytterbium-sensitized erbrium-doped novel lead-free germanium bismuth-lanthanum glass have been studied. The structure of lead-free germanium-bismuth-lanthanum glass was investigated by peak-deconvolution of Raman spectrum, and the structural information was obtained from the peak wavenumbers. Intense green and red emissions centered at 525, 546, and 657 nm, corresponding to the transitions 2H(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 observed at room temperature. The quadratic dependence of the 525, 546, and 657 nm emissions on excitation power indicates that a two-photon absorption process occurs under 975 nm excitation. This novel lead-free germanium-bismuth-lanthanum glass with low maximum phonon energy (similar to 751 cm(-1)) can be used as potential host material for upconversion lasers. (c) 2005 Published by Elsevier B.V.