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981.
采用基于密度泛函理论的平面波超软赝势方法研究了 纯的和不同高氧空位浓度金红石型TiO2-x (x=0, 0.083, 0.125, 0.167, 0.25)超胞的能带结构分布、态密度分布.同时, 采用局域密度近似+U方法调准了带隙.结果表明, 高氧空位浓度越高, 金红石型TiO2的最小带隙越变窄、电子有效质量越减小, 自由电子浓度越高, 电子迁移率越低、电导率越低.计算结果与实验结果的变化趋势相符合.
关键词:
高氧空位
2')" href="#">金红石型TiO2
电导率
第一性原理 相似文献
982.
Yun Xu Yang Hui Yuan Guo 《中国化学快报》2007,18(12):1479-1482
Several 6,8-dichloroquinolone analogues were synthesized from the key intermediate compound of 2,3,4,5-tetrachlorobenzene carbonyl chloride,which was obtained from the starting material of tetrachlorophthalic anhydride.Their in vitro antibacterial activities were evaluated.As a result of this study,compounds 21c and 21d were twofold more potent than ciprofloxacin (CPFX) and norfloxacin (NFLX) against Staphylococcus aureus-9,and with the same potent as CPFX and NFLX while against Escherichia coli-2,but were less potent than references in against Pseudomonas aeruginosa-17. 相似文献
983.
Nai Yun Ji Xiao Ming Li Lan Ping Ding Bin Gui Wang Institute of Oceanology Chinese Academy of Sciences Qingdao China Graduate School of the Chinese Academy of Sciences Beijing China 《中国化学快报》2007,18(2):178-180
Two new aristolane sesquiterpenes, namely, aristolan-10-ol-9-one and aristolan-8-en-1-one, were isolated from the red alga Laurencia similis. Their structures were established on the basis of various NMR spectroscopic analyses, including 2D NMR techniques (1H-1H COSY, HMQC, HMBC, and NOESY) and HR-FAB-MS. 相似文献
984.
Mei Ren Yun Gen Xu Na Wen Da Yong Zhang Wei Yi Hua 《中国化学快报》2007,18(5):539-541
A series of novel derivatives of ligustrazine linked with substituted benzoyl guanidine were synthesized. These compounds have not been reported in literature, and their chemical structures were confirmed by IR, 1H NMR and MS. The results of NHE1 inhibitory activity test showed that compounds I2, I3, I4, I6, and I7 possess more potent NHE1 inhibitory activity than cariporide. 相似文献
985.
一种城市路灯合理排布的优化设计方法 总被引:1,自引:0,他引:1
文章借助于物理模型和数学计算分析,给出了一种优化的城市路灯排列的设计方法.利用该方法优化出的路灯排列方式(如三角型排列),与现在普遍采用的对称排列方式相比,可以在满足人们交通安全和正常工作生活的条件下,达到节省电力能源的效果;或者是在能源耗费相同的条件下,能提供更高、更均匀的照明度. 相似文献
986.
1.INTRODUCTIONDyewastewaterisakindofseriouspollutionsource.InthetraditionaltreatmentmethodsfordyewastewatergenerallytherearefourapproachesincludingelectricchargeneutraliZationofgelparticles,complexation(chelatation),redoxreaction,andbiochemicalcoagulationII~31.Recently,dyewastewaterhasbecomemoreconcentrated,moredifficulttodegradedbiochemically,andmorepoisonous,whichbringsaboutagreatchallengeforwatertreatment.AlthoughtheCOD(chemicaloxygendemand)mayfitthequalitystandardofwastewaterdischar… 相似文献
987.
X. -M. Lu X. -Q. Yun C. -S. Zhang D. -M. Kou C. -X. Fu S. -H. Xiang H. -X. Li 《Chromatographia》1996,43(3-4):211-214
Summary The preparation of a zeolite membrane PLOT column by in-situ synthesis is described. The advantages of this new column are discussed. Some analytical applications to alkanes, arenes, esters, alkyl halides and ethers on the zeolite membrane PLOT column compared with those on a coated zeolite PLOT column are reported. 相似文献
988.
An efficient Heck coupling of 2-hydroxy-3-iodo-naphthoquinone with a series of electron-deficient alkenes in aqueous solution has been accomplished. The method is characterized by simple conditions and facile work-up to isolate the products in good to excellent yields. The products contain the motif present in several naphthoquinone pigments but with enhanced polarity. 相似文献
989.
990.
Given a sequence of i.i.d. random variables, new proofs are given for limit theorems for the number of observations near the maximum up to time n, as n → ∞. The proofs rely on a Poisson approximation to conditioned binomial laws, and they reveal the origin in the limit laws of mixing with respect to extreme value laws. For the case of attraction to the Fréchet law, the effects of relaxing a technical condition are examined. The results are set in the broader context of counting observations near upper order statistics. This involves little extra effort. 相似文献