CHx(x=2~4)在Co(111)表面吸附的DFT研究

采用密度泛函理论与周期平板模型相结合的方法,对物种CHx(x=2~4)在Co(111)表面的top,fcc,hcp和bridge位的吸附模型进行了结构优化、能量计算,得到了各物种较有利的吸附位;并对最佳吸附位进行密立根电荷和总态密度分析.结果表明：CH4和CH3在Co(111)表面的最稳定吸附位都是top位,吸附能分别是-60.35和-227.61 kJ·mol-1,而CH2在Co(111)表面的最稳定吸附位hcp的吸附能是-440.52 kJ·mol-1;三物种与金属表面作用都较强,且有电荷转移,属于化     

自旋-轨道耦合力对核子最低负宇称态的影响

利用推广的带矢量场的手征SUM夸克模型,计算了核子最低负宇称激发态JP=1/2-,3/2-的能量,分析了各种自旋-轨道耦合势对能量劈裂的影响.结果表明,利用矢量介子场耦合可以改进计算结果,但是能级的次序和实验还是相反的.在此基础上进一步考虑其他的自旋-轨道耦合势,可以给出该激发态正确的能级次序.     

Role of bound states in channel-interference of harmonic generation

We calculated the power spectra of harmonic generation for the one-electron system in 7 potential models with different quantities of bound states. It indicates that the increase of weakly bound states has little influence on the enhancement of harmonic intensity in the high-order region. Further research on the so-called channel-interference of harmonic generation is obtained, which shows that the channel-interference of harmonic generation exists for all potential models. Therefore, channel-interference maybe a ubiquitous phenomenon for one-electron system driven by bichromatic field, and the increase of bound states can augment the effect of channel-interference. Our calculations can provide some insight on the mechanism of channel-interference and harmonic generation.     

保持量子态凸组合的Tsallis的映射

设H_m是维数为m的复希尔伯特空间,S(H_m?H_n)为复双体希尔伯特空间H_m?H_n上的量子态的全体,S_(sep)(H_m?H_n)为其中可分量子态构成的凸集.映射φ:S(H_m?H_n)→S(H_m?H_n)是满射,且φ(S_(sep)(H_m?H_n))=S_(sep)(H_m?H_n).若对于某个r∈R~+\1},满射φ保持量子态凸组合的Tsallis熵S~r(tρ+(1-t)σ)=S~r(tφ(ρ)+(1-t)φ(σ))对于任意的ρ、σ∈S(H_m?H_n)和任意的t∈[0,1]成立;那么在H_m、H_n上分别存在酉算子U_m、V_n,使得φ(ρ)=(U_m?V_n)ρ(U_m?V_n)~*对于任意的ρ∈S_(sep)(H_m?H_n)成立.     

产生 2 元 de Bruijn 序列的一个新算法

ｄｅＢｒｕｉｊｎ序列是一类周期最长的伪随机序列。给出了二元ｄｅＢｒｕｉｊｎ序列的一种新的生成算法，该算法能产生２ＳＮ（ｎ．ｓ）个ｎ级２元ｄｅＢｒｕｉｊｎ序列，其中０≤Ｓ≤２ｎ－７２；当２ｌ－１＜Ｓ≤２ｌ时，Ｎ（ｎ，ｓ）＝ｎ－６－２ｌ－［ｎ－２ｌ－７ｌ＋１］－。     

高次正幂与逆幂叠加势Klein-Gordon方程的束缚态

讨论了在标量势和矢量势相等条件下三维的Klein-Gordon方程的s波束缚态解,引入高次正幂与逆幂叠加势V=a1r6＋a2r2＋a3r-2＋a4r-4＋a5r-6,采用奇点领域的级数解法与求解渐近解相结合确定了s波束缚态体系能级和波函数的通解及势参数必须满足的约束条件.     

Effect of Zinc additive on dielectric properties of Cd–Se glassy system

Cd5Se95–xZnx(x=0, 2, 4, 6) glassy alloy has been prepared by a melt-quenching technique. Thin films were deposited by thermal coating unit on ultraclean glass substrate under a vacuum of 10–6Torr. The absence of any sharp peaks in the X-ray diffraction confirms the amorphous nature of thin films. The frequency and temperature dependence of dielectric constant and dielectric loss in the frequency range of 1 kHz to 1 MHz and in the temperature range of 290–370 K were studied. Dielectric dispersion was observed when Zinc(Zn) was incorporated into the Cd–Se system.The increase in dielectric parameter with Zn concentration may be due to increase in defect states. The DC conductivity has been reported to investigate the effect of Zn concentration on DC conduction loss. The results are interpreted in term of dipolar theory for Cd5Se95 and Cd5Se93Zn2samples, while the remaining samples have been explained on the basis of DC conduction loss. It was also observed that the DC conductivity increased with the increase of Zinc concentration, which may be due to the decrease in the band gap near Fermi level.     

广义含谐振子的含时粒子数表象及绝热量子相位和绝热含时相干态

直接定义广义含时谐振子的产生、湮灭算符,从而建立了该系统的含时粒子数表象．在此表象中很方便求得系统的绝热量子相位、找到它的绝热含时相干态,并对相干态的一些重要性质进行了讨论     

叠加Trio-相干态及其非经典特性

引入了叠加Trio-相干态,讨论了该量子态的完备性及其光子数统计分布和Cauchy-Schwarz不等式.结果表明,该量子态存在亚泊松统计分布和违背Cauchy-Schwarz不等式等非经典特性.     

立方相CdS能带LMTO计算

本文利用ＬＭＴＯ－ＡＳＡ方法研究了具有闪锌矿结构的ＣｄＳ的电子能带结构．在计算中,Ｃｄ的４ｄ电子作为价电子考虑,自洽计算得到的平衡晶格常数与测量结果相符合．计算给出了主价带宽度,得出与实验一致的价带特征．能带结构计算表明本文的计算结果与实验符合的较好并和其它理论计算结果相一致．