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51.
应用密度泛函理论,本文系统地研究了O在Au(111)表面上的吸附能、吸附结构、功函数、电子密度和投影态密度,给出了覆盖度从0.11ML到1.0ML的范围内,O的吸附特性随覆盖度变化的规律.研究发现O的稳定吸附位为3重面心立方(fcc)洞位,O在fcc洞位的吸附能对覆盖度比较敏感,其值随着覆盖度的增加而减小;O诱导Au(111)表面功函数的变化量与覆盖度成近线性关系,原因是Au表面电子向O偏移,形成表面偶极子;O—Au的相互作用形成成键态和反键态,且反键态都被占据,造成O—Au键很弱,O吸附能较小.
关键词:
表面吸附
Au(111)表面
密度泛函理论
电子特性 相似文献
52.
非傍轴平顶高斯光束M2因子两种定义的比较研究 总被引:1,自引:1,他引:0
基于功率密度的二阶矩方法,推导出了非傍轴平顶高斯(FG)光束束宽和远场发散角的解析表达式.研究表明,当w0/λ→0时,远场发散角趋于渐近值θmax=63.435°,与阶数无关.使用非傍轴高斯光束代替傍轴高斯光束作为理想光束,研究了非傍轴FG光束的M2因子,并与传统定义的M2因子作了比较.在非傍轴范畴,非傍轴FG光束的M2因子不仅与阶数N有关,而且与w0/λ有关.按照定义,当w0/λ→0时,非傍轴FG光束的M2因子不等于0,对阶数N=1, 2, 3时,M2因子分别趋于0.913,0.882和0.886.当N→∞时,M2因子取最小值M2min=0.816. 相似文献
53.
54.
55.
Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates
The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination. 相似文献
56.
57.
An admissible minimax estimator of a bounded scale-parameter in a subclass of the exponential family under scale-invariant squared-error loss 总被引:3,自引:0,他引:3
Mohammad Jafari Jozani Nader Nematollahi Khalil Shafie 《Statistics & probability letters》2002,60(4):437-444
A subclass of the scale-parameter exponential family is considered and for the rth power of the scale parameter, which is lower bounded, an admissible minimax estimator under scale-invariant squared-error loss is presented. Also, an admissible minimax estimator of a lower-bounded parameter in the family of transformed chi-square distributions is given. These estimators are the pointwise limits of a sequence of Bayes estimators. Some examples are given. 相似文献
58.
A series of low density polyethylene systems has been studied with respect to structural evolution and short-term dielectric breakdown behaviour. All materials were based upon a single polymer, that is commonly used in high voltage applications, but with different additives. In all three of these systems, multiple melting transitions were observed, as a result of molecular fractionation effects during crystallization. In the virgin polymer, a space-filling banded spherulitic morphology was found to develop at low temperatures (102 °C and below) whereas, at higher temperatures, only a few isolated axialites were observed. Inclusion of the antioxidant resulted in greatly increased nucleation densities, such that, at low temperatures, no evidence of spherulitic organisation remained. At higher temperatures, sheaf-like lamellar aggregates developed, which were much smaller and much more numerous than in the case of the virgin polymer. Further addition of dicumyl peroxide (DCP) resulted in the rapid formation of a crosslinked network at 200 °C. Some crosslinking also occurred at 150 °C, but over a much longer timescale. Where extensive crosslinking occurred prior to crystallization, the resulting gel inhibited structural development, such that only a few small, isolated sheaves were able to form at 102 °C. In view of the principal application area of this material, the breakdown strength of each of the above systems was then measured and the whole data set was analysed statistically. When structural factors were considered alongside the statistics, no clear trends emerged to indicate that either the compositional or morphological variations were reflected in the short-term electrical failure processes. 相似文献
59.
应用TGT法生长了直径为75mm的U:CaF2晶体,宏观上透明完整.应用公式K0=Cs/Cl计算了U在CaF2晶体中的分凝系数等于0.53.应用溶质分布一般公式Cs=K0C0(1-g)K0-1,计算U的浓度分布与测量值,数值符合说明晶体生长过程接近平衡状态.分析不同条件下生长的U: CaF2晶体的晶胞参数和吸收光谱,结果表明生长气氛决定U的价态及电荷补偿机理:无PbF2存在的条件下,U为+4价,晶体呈绿色;PbF2的加入起到氟化去氧作用,U倾向于以离子半径最接近于Ca2+的U3+存在,晶体呈红色.从晶体生长开始到结束的部位,U3+:CaF2晶体吸收光谱的峰位不变,峰强呈现与U浓度相同的增加趋势.U3+:CaF2晶体外层厚约5mm处呈黄色,含有U3+和U2+的混合价态离子,其原理是石墨坩埚的还原作用通过单质铅,使部分的U3+进一步还原成了U2+.
关键词:
铀
氟化钙晶体
分凝系数
晶胞参数 相似文献
60.
A sample of 1233 events is used to study the general characteristics of {}^{16}O-Em interactions at 4.5 A GeV/c. Multiplicity and angular distributions of slow particles and correlations among them are discussed. The present data are compared with the corresponding results from the interactions of other projectiles at the same energy and also the same projectile at different energies. The results indicate that black particle production is independent of the energy and mass of the projectile, but for grey particles it is dependent on the mass of projectile. 相似文献