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1.
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
2.
以三能级V型系统为例研究修饰态布居的选择性激发对无反转激光增益的作用. 当非 相干驱动场的频谱宽度远小于驱动场产生的修饰态能级的间距时,非相干驱动场只将一个修 饰态的布居抽运至激发态. 借助原子的衰减通道,系统中形成单向布居转移通道,从而建立 修饰态布居的选择性激发. 利用修饰态布居的选择性激发,可以摆脱裸态共振无反转激光的 三个限制: (1) 不再要求辅助的低频驱动跃迁比高频激光跃迁具有更高的衰减速率;(2) 显 著降低非相干激发速率的阈值;(3) 无反转激光的线性增益不再反比于相干驱动场的强
关键词:
修饰态布居的选择性激发
无反转激光增益
原子衰减速率
非相干激发阈值速率 相似文献
3.
本文利用武汉电离层观象台的加密频高图和三站Doppler图记录及新近提出的短波扰动反演方法,分析了1985年全球大气重力波联测(WAGS)期间10月18日这天白天的重力波扰动,发现在该日扰动中有两列不同形态的波列分别属于中尺度的内重力波和大尺度的导制重力波。本文还进一步估算了这两列重力波的水平传播参量,深入分析了它们的频谱结构的高度变化特征,发现了重力波功率谱谱峰的分裂和偏移等重要现象。本文结果表明,新的反演方法使电离层无线电汉诊断的简易短波实验系统,也能成为探测和研究重力波一类大尺度电离层动力过程的有效手段。 相似文献
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5.
Forward degenerate four-wave mixing (DFWM) processes are investigated with a femtosecond pulsed laser in lithium niobate crystal doubly-doped with magnesium and iron (LiNbO3:Fe, Mg). The pulse energy dependence reveals a pure third-order nonlinear response, and the third-order nonlinear susceptibility x^(3) in the material is evaluated to be 4.96 × 10^-13 esu. The time-resolved DFWM process shows a response time of x^(3) shorter than 100fs, which is due to the nonresonant electronic nonlinearities. Our results indicate that LiNbO3 crystals have potentials for ultrafast real-time optical processing systems, which require a large and fast x^(3) optical nonlinearity. 相似文献
6.
The magnetic properties of a series of inorganic saturated rings, (SiH2)n, (GeH2)n, (NH)n, (PH)n, (AsH)n, On, Sn, and Sen (n = 3-6), exhibit zigzag behavior with ring size resembling that of aromatic and antiaromatic Hückel pi-systems and (CH2)n rings. Computed GIAO-SCF nucleus-independent chemical shifts (NICS) and localized (LMO) NICS analysis indicate that the sigma-ring electrons are chiefly responsible for this zigzag behavior. This evidence for sigma-aromaticity is further supported by theoretical strain energy (TSE). The Hückel 4n + 2/4n aromaticity/antiaromaticity rule for pi-electron systems applies well to the smaller saturated rings. 相似文献
7.
8.
[60]Fullerene-fused pyrazolines 1 were prepared by the reaction of C60 with alky diazoacetates under the solid-state high-speed vibration milling conditions as well as in toluene solution. Pyrazolines 1 were stable in refluxing toluene and its thermolysis process in 1,2-dichlorobenzene was investigated, the decomposition rates and activation energies of pyrazolines 1 were obtained. The current work demonstrated that the liquid-phase reaction of C60 with alkyl diazoacetates undergoes via 1,3-dipolar cycloaddition pathway at room temperature, or proceeds via carbene mechanism at a temperature of refluxing toluene, thus clarifies the previous ambiguity of its reaction mechanism. 相似文献
9.
脱乙酰壳多糖化学修饰电极测定铂的研究 总被引:8,自引:0,他引:8
用脱乙酰壳多糖修饰电极为工作电极,阳极溶出伏安法测定痕量铂。在pH=2 ̄3的KCl-HCl底液中,-0.3V富集2min,静止15s,以0.2V/s扫速阳极溶出,峰电位在-0.16V(vs.SCE),铂(Ⅳ)离子浓度在0.5 ̄5.0μg/mL范围内与峰高呈线性关系。富集10min后,可检测0.025μg/mL铂(Ⅳ)。该法用于贵金属矿样的测定,无需分离,结果满意。用循环伏安法、紫外光谱和拉曼光谱研 相似文献
10.
Chao Chen Yu-Lin Yang Kun-Lin Huang Zhen-Hua Sun Wei Wang Zhuo Yi Yun-Ling Liu Wen-Qin Pang 《Polyhedron》2004,23(18):3033-3042
With a hydrothermal technique, a layered titanium phosphate with the formula Ti2(H2PO4)(HPO4)(PO4)2 · 0.5C6N2H16 (denoted TP-J2) has been prepared by treating the Ti/H3PO4/H2O/1-methylpiperazine system directly. The as-synthesized products were characterized by powder X-ray diffraction, CP-MAS solid-state 31P NMR spectroscopy, thermogravimetric and differential thermal analyses (TG-DTA). The structure was solved by single-crystal X-ray diffraction analysis and it presents an extended γ-phase intercalated with organic amine. Crystal data: triclinic, , a = 8.106 (2) Å, b = 8.197 (2) Å, c = 11.658 (2) Å. = 78.32 (3)°, β = 80.85 (3)°, γ = 77.90 (3)°, Z = 2. Additionally, the intercalation behavior of TP-J2 with n-alkyl monoamine (n = 2, 3, 4, 6, 8, 10 and 12) was investigated. Owing to the strong brønsted base, N,N′-dimethylpiperazine, resides in the interlayer, it presented unusual features of TP-J2 in contrast with that of γ-Tip. 相似文献