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A Ga_2O·11Al_2O_3 nanonet prepared by interfacial reaction growth approach and its application in fabricating GaN nanowires 下载免费PDF全文
WANG Yu WEN Wen & WU Kai Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable Stable Species College of Chemistry Molecular Engineering Peking University Beijing China 《中国科学:化学》2010,(2)
A Ga2O·11Al2O3 nanonet was synthesized by using Ga2O3 powder as the precursor to generate Ga2O vapor in H2 atmosphere which further reacted with Al2O3 at 730 °C to form Ga2O·11Al2O3 at the interfaces of a porous anodic aluminum oxide (AAO) template. The prepared Ga2O·11Al2O3 nanonet then served as a Ga2O-stablizing reservoir to fabricate single crystal GaN nanowires. The residual Ga2O3 powder at the surface of the produced Ga2O·11Al2O3 nanonet and the metallic Ga or Ga2O from the Ga2O·11Al2O3 decomposition ... 相似文献
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We present in this paper a time-dependent quantum wave packet calculation of the initial state selected reaction probability for H + CI2 based on the GHNS potential energy surface with total angular momentum J= 0. The effects of the translational, vibrational and rotational excitation of CI2 on the reaction probability have been investigated. In a broad region of the translational energy, the rotational excitation enhances the reaction probability while the vibrational excitation depresses the reaction probability. The theoretical results agree well with the fact that it is an early down-hill reaction. 相似文献
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Density Functional Theory (DFT) studies on the ground states (2A'2) of NO3 radical and on the ground state (1A1') and the first triplet state (3E") of NO3 cation provide an unambiguous prediction about their geometrical structure-, the ground states of both NO3 radical and NO3 cation have D3h symmetry and the geometrical configuration of the first triplet state 3E" of NO3 cation has C2v symmetry. It is shown that as far as the ionization energy calculations on NO, radical are concerned, the results are only slightly different, no mater that gradient corrections of the exchange-correlation energy are included during self-consistent iterations or they are included as perturbations after the self-consistent iterations. 相似文献
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The electronic and molecular structures of the monomer and dimer of trimethylalu-minium have been studied using density functional theory and ab initio MP2 method. The optimized geometry of the monomer Al(CH3)3 is of C3h symmetry, whereas that of the dimer [A1(CH3)3]2 contains a carbon-bridged four-membered ring structure with C2h symmetry. The hydrogen-bridged six-membered ring structure is found to be unstable. The calculated dimerization energy for the four-membered ring structure is 78 kJ/mol, in close proximity to the experimental value of 85.27 kJ/mol. 相似文献
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Based on the QM/MM optimized X-ray crystal structure of the photosynthetic reaction center (PRC) of purple bacteria Rhodopseudomonas (Rps.) viridis, quantum chemistry density functional method (DFT, B3LYP/6-31G) has been performed to study the interactions between the pigment molecules and either the surrounded amino acid residues or water molecules that are either axially coordinated or hydrogen bonded with the pigment molecules, leading to an explanation of the mechanism of the primary electron-transfer (ET) reactions in the PRC. Results show that the axial coordination of amino acid residues greatly raises the ELUMO of pigment molecules and it is important for the possibility of ET to take place. Different hydrogen bonds between amino acid residues, water molecules and pigment molecules decrease the ELUMO of the pigment molecules to different extents. It is crucial for the ET taking place from excited P along L branch and sustains that the ET is a one-step reaction without through accessory bacterioc 相似文献
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Solution-phase synthesis of inorganic nanostructures by chemical transformation from reactive templates 下载免费PDF全文
HUANG Teng & QI LiMin Beijing National Laboratory for Molecular Sciences State Key Laboratory for Structural Chemistry of Unstable Stable Species College of Chemistry Peking University Beijing China 《中国科学:化学》2010,(2)
The solution-phase synthesis by chemical transformation from reactive templates has proved to be very effective in morphology-controlled synthesis of inorganic nanostructures. This review paper summarizes the recent progress in solution-phase synthesis of one-dimensional and hollow inorganic nanostructures via reactive templates, focusing on the approaches developed in our lab. The formation mechanisms based on reactive templates are discussed in depth to show the general concepts for the preparation proces... 相似文献