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71.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
72.
73.
A simple simulation scheme that simultaneously describes the growth kinetics of SiO2 films at the nanometer scale and the SiOx/Si interface dynamics (its extent, and spatial/temporal evolution) is presented. The simulation successfully applies to experimental data in the region above and below 10 nm, reproduces the Deal and Grove linear-parabolic law and the oxide growth rate enhancement in the very thin film regime (the so-called anomalous region). According to the simulation, the oxidation is governed mainly by two processes: (a) the formation of a transition suboxide layer and (b) its subsequent drift towards the silicon bulk. We found that it is the superposition of these two processes that produces the crossover from the anomalous oxidation region behavior to the linear-parabolic law. 相似文献
74.
Proton conductivity of phosphoric acid derivative of fullerene 总被引:1,自引:0,他引:1
The proton conductive property of methano [60] fullerene diphosphoric acid has been investigated under various humidity conditions at the temperature range between 15 and 45 °C. It shows proton conductivity as high as 10−2 S cm−1 at 25 °C under relative humidity of 95%. Thermal analyses including TG–DTA and thermal desorption mass spectroscopy (TDS) confirm that the compound is thermally stable up to 200 °C. Proton conduction of the compound depends very much on humidity or water content. The logarithmic conductivity at 25 °C is increased linearly with increasing relative humidity. The activation energy (Ea) estimated from the slope of log(σT) vs. 1/T is decreased from 1.08 to 0.52 eV, as the relative humidity is increased from 40% to 75%. The humidity dependence of conductivity is discussed in the light of the observed hydration isotherm. 相似文献
75.
研究了不同比例的PVK与齐聚PPV衍生物DBVP掺杂体系的能量转移和发光特性.通过对PVK,DBVP及PVK:DBVP掺杂体系的UV-vis,PL和PLE光谱的研究,分析了PVK与DBVP之间的能量转移过程.利用PVK在体系中类似于溶剂的分散作用,制备了结构为ITO/PEDOT/PVK:DBVP/LiF/Al的电致发光器件,研究了掺杂体系的电致发光性能.结果表明,在掺杂体系的光致发光和电致发光中,PVK的发射被有效地抑制,PVK与DBVP之间发生了非常有效的能量转移,通过调节PVK与DBVP的比例,可以获得蓝色和绿色发光,同时可以改善器件的发光性能,当PVK与DBVP的重量比为1∶2时,器件的绿色发光效率达到1·06cd/A,此时发光亮度为52cd/m2. 相似文献
76.
Ludmila C. Fidale Sarah Köhler Martin H.G. Prechtl Thomas Heinze Omar A. El Seoud 《Cellulose (London, England)》2006,13(5):581-592
The concentrations of water, W, and electrolytes present in solutions of LiCl in N,N-dimethylacetamide, LiCl/DMAc, and of tetrabutylammonium fluoride. x-hydrate in DMSO, TBAF.xW/DMSO can be accurately and expediently determined by three independent methods, UV–vis, FTIR and EMF measurement. The first relies on the use of solvatochromic probes whose spectra are sensitive to solution composition. It is applicable to W/LiCl/DMAc solutions but not to TBAF.xW/DMSO, because the charge-transfer complex bands of the probes are suppressed by strong interactions with the latter electrolyte. Integration of νOH band of water may be employed in order to determine [W], hence [electrolyte] by weight difference. EMF measurement uses ion-selective electrodes in order to determine [electrolyte], hence [W] by weight difference. Results of the latter method were in excellent agreement with those of FTIR. The reason for the failure of Karl Fischer titration is addressed, and the relevance of the results obtained to functionalization of cellulose under homogenous solution conditions is briefly commented on. 相似文献
77.
78.
在聚合物基体中掺入少量的层状硅酸盐所制备的聚合物/粘土纳米复合材料,其阻隔性能明显地优于纯聚合物及其传统的复合材料。实验及分析结果表明,聚合物/粘土纳米复合材料的微观结构和阻隔性能主要受控于粘土剥离后的径厚比.一简单的重整化群模型被用来评估粘土几何因素(诸如径厚比、取向、剥离程度等)对聚合物/粘土纳米复合材料阻隔性能的影响,所得到的逾渗阈值及最佳粘土含量与实验结果吻合。 相似文献
79.
80.
采用甚高频等离子体增强化学气相沉积技术制备了系列微晶硅薄膜太阳电池,指出了气体总流量和背反射电极的类型对电池性能参数的影响.电池的I-V测试结果表明:随反应气体总流量的增加,对应电池的短路电流密度、开路电压和填充因子都有很大程度的提高,结果使得电池的光电转换效率得以提高.另外,ZnO/Ag/Al背反射电极能明显提高电池的短路电流密度,进而也提高了电池的光电转换效率.对气体总流量和背反射电极类型影响电池效率的原因进行了分析.
关键词:
微晶硅薄膜太阳电池
气体流量
ZnO/Ag/Al背反射电极 相似文献