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981.
Guo‐Xu Zhang Ying Xie Hai‐Tao Yu Hong‐Gang Fu 《Journal of computational chemistry》2009,30(12):1785-1798
The structural and electronic properties of five terminations of cubic lead titanate (PbTiO3) (110) polar surface were investigated by first‐principles total‐energy calculations using a periodic slab model. On the PbTiO termination, an anomalous filling of conduction band was observed, whereas on the O2 termination, two surface oxygen atoms formed a peroxo group, demonstrating that the electronic structures of the two stoichiometric terminations undergo significant changes with respect to bulk materials. However, for the three nonstoichiometric TiO‐, Pb‐, and O‐terminated surfaces, their electronic structures are very similar to bulk. Charge redistribution results for the five terminations confirmed that electronic structure and surface composition changes are responsible for their polarity compensation. However, which mechanism actually dominates the stabilization process depends upon energetic considerations. A thermodynamic stability diagram suggested that the two stoichiometric terminations are unstable; however, the three nonstoichiometric terminations can be stabilized in some given regions. Furthermore, this study indicates that the very different stabilities and surface states filling behaviors of the PbTiO3 (110) polar surface with respect to SrTiO3 and BaTiO3 ones seem to originate from the partially covalent characteristics of Pb O pairs. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009 相似文献
982.
983.
In this paper, we present an extended ghost fluid method (GFM) for computations of inviscid compressible multifluids in Lagrangian coordinate. That is, we capture the appropriate interface conditions by defining a fluid that has the velocity and the pressure of the real fluid at each point, but the entropy or the internal energy of some other fluid. Meanwhile, a single-fluid solver, CWENO-type central-upwind scheme, is developed in Lagrangian coordinate. The high resolution and the non-oscillatory quality of the scheme can be verified by solving several numerical experiments. 相似文献
984.
985.
David M. Black Roman Davis Brian D. Doan Tom C. Lovelace Alan Millar Jennifer F. Toczko Shiping Xie 《Tetrahedron: Asymmetry》2008,19(17):2015-2019
An efficient highly diastereo- and enantioselective synthesis of the bis-tetrahydrofuran (bis-THF) alcohol of several HIV protease inhibitors, including Brecanavir and Darunavir, has been achieved utilizing an Evans Mukaiyama aldol reaction of (benzyloxy)acetaldehyde and a silyl ketene acetal. The lactone alcohol intermediate from the catalytic aldol reaction was reduced to a lactol. Palladium catalyzed hydrogenolysis removed the benzyl protection and promoted an in situ cyclization to form the epimer of the bis-THF alcohol in a 98:2 diastereomeric ratio and 97:3 enantiomeric ratio. The alcohol epimer was readily converted to the target in two steps by oxidation to a ketone followed by highly selective reduction to the bis-THF alcohol. 相似文献
986.
987.
模压复制是形成全息产品的最后一道工序,它类似凸版印刷,因而可以实现机械化大规模生产。本文介绍了平压、滚压工艺过程及所用的原材料及设备,同时还介绍了将模压全息图应用到别的载体材料上的热冲压转印技术。 相似文献
988.
近年来,互穿聚合物网络(IPN)的开发受到了广泛的关注。以聚氨酯为一组分,聚丙烯腈、聚酯及环氧树脂等为另一组分的IPN体系的研究已有报道,而聚氨酯与有机硅的IPN体系的研究报道很少。在本文中,我们对聚氨酯(PU)与聚二甲基硅氧烷(PDMS)半IPN的透气性与结构的关系进行了研究。 相似文献
989.
NaQing Xie 《中国科学A辑(英文版)》2008,51(12):2189-2197
We provide two new positive mass theorems under respective modified energy conditions allowing T00 negative on some compact set for certain modified asymptotically hyperbolic manifolds. This work is analogous to Zhang’s previous result for modified asymptotically ?at initial data sets. 相似文献
990.
Yu Quan Xie 《数学学报(英文版)》2008,24(12):1965-1984
In this paper, we study the basic properties of stationary transition probability of Markov processes on a general measurable space (E, δ), such as the continuity, maximum probability, zero point, positive probability set,standardization, and obtain a series of important results such as Continuity Theorem, Representation Theorem, Levy Theorem and so on. These results are very useful for us to study stationary tri-point transition probability on a general measurable space (E, δ). Our main tools such as Egoroff's Theorem, Vitali-Hahn-Saks's Theorem and the theory of atomic set and well- posedness of measure are also very interesting and fashionable. 相似文献