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A quasi-linear Si2O molecule model (QLMM) is suggested from an analysis of the configuration and the interactions of an isolated oxygen atom with its neighbor silicon atoms. The vibrational modes are assigned and the infrared absorption spectra are calculated in detail with the model. The theoretical results are in reasonably good agreement with reported experimental values. This agreement shows that for the analysis of the vibrational modes of the interstitial oxygen atom in silicon crystals it is not necessary to consider the coupling of the molecule with the rest of the lattice. The interaction of the oxygen atom with its six second-nearest silicon atoms only causes the level separation of the
2 mode and the formation of the fine structure. 相似文献
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D.-G. Chen D.-S. Wu H. Zhang Y.-C. Zhang Y.-J. Gong Z.-G. Kan 《Journal of solid state chemistry》2004,177(11):3927-3933
A novel compound Ba2ZnV2O8 has been synthesized in high temperature solution reaction and its crystal structure has been characterized by means of single crystal X-ray diffraction analysis. It crystallizes in monoclinic system and belongs to space group P21/c with a=7.9050(16), b=16.149(3), , β=90.49(3). It builds up from 1-D branchy chains of [ZnV2O84−]∞, and the Ba2+ cations are located in the space among these chains. The IR spectrum, ultraviolet-visible diffuse reflection integral spectrum and fluorescent spectra of this compound have been investigated. The calculated results of energy band structure by the density functional theory method show that the solid-state compound of Ba2ZnV2O8 is an insulator with direct band gap of 3.48 eV. The calculated total and partial density of states indicate that the top valence bands are contributions from the mixings of O-2p, V-3d, and Zn-3d states and low conduction bands mostly originate from unoccupied antibonding states between the V-3d and O-2p states. The V-O bonds are mostly covalence characters and Zn-O bonds are mostly ionic interactions, and the ionic interaction strength is stronger between the Ba-O than between the Zn-O. The refractive index of nx, ny, and nz is estimated to be 1.7453, 1.7469, and 1.7126, respectively, at wavelength of 1060 nm for Ba2ZnV2O8 crystal. 相似文献
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在非水溶剂(二甲基亚砜(DMSO)及N,N_二甲基甲酰胺(DMF))中的伏安曲线.呈现三对电流峰,表明存在三个可逆或准可逆酞菁配体的单电子转移过程,而在水溶液中则不呈现准可逆行为,且波形改变很大.此外,还比较了四磺酸基酞菁锌的水溶液在自然光和红光(600~700nm)照射下的循环伏安曲线,其氧化还原峰的数目和峰电位基本不变,但在红光照射下比自然光照射下的峰电流明显增大. 相似文献
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D ← X resonance enhanced three-photon excitation spectrum of iodine was observed by a cw intracavity absorption technique. Vibrational quantum numbers of D ← X transitions are given for every major spectral feature. The corresponding one-photon enhancement from the B state is evident from the one-photon vibrational assignment. The spectroscopic constants for the D state are v00 = 40 998 cm?1 ω′0 = 113 cm?1 and ω′0χ′0 = 0.045 cm?. 相似文献