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981.
982.
983.
运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法,计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现,随着外界压强的增大,晶格常数和键长在不断缩小,从S原子向Zn原子转移的电荷越来越少,Zn—S键的共价性逐渐增强,Zn原子和S原子的态密度都有不同程度的变化,而且还有向低能量移动的趋势. 当外界压强达到24GPA时,ZnS从直接带隙半导体变成间接带隙半导体,而且随着压强的增大,间接带隙逐渐变小,直接带隙逐渐增大.
关键词:
闪锌矿结构
态密度
能带结构
密度泛函理论 相似文献
984.
Living polymers are formed by reversible association of primary units (unimers). Generally the chain statistical weight involves
a factor σ < 1 suppressing short chains in comparison with free unimers. Living polymerization is a sharp thermodynamic transition
for σ ≪ 1 which is typically the case. We show that this sharpness has an important effect on the kinetics of living polymerization
(one-dimensional association). The kinetic model involves i) the unimer activation step (a transition to an assembly-competent
state); ii) the scission/recombination processes providing growth of polymer chains and relaxation of their length distribution.
Analyzing the polymerization with no chains but unimers at t = 0 , with initial concentration of unimers M ≳ M
* (M* is the critical polymerization concentration), we determine the time evolution of the chain length distribution and find
that: 1) for M
* ≪ M ≪ M
*/σ the kinetics is characterized by 5 distinct time stages demarcated by 4 characteristic times t1, t2, t3 and t*; 2) there are transient regimes (t
1 ≲ t ≲ t
3) when the molecular-weight distribution is strongly non-exponential; 3) the chain scissions are negligible at times shorter
than t2. The chain growth is auto-accelerated for t
1 ≲ t ≲ t
2 : the cut-off chain length (= polymerization degree 〈n〉w
N
1 ∝ t
2 in this regime. 4) For t
2 < t < t
3 the length distribution is characterized by essentially 2 non-linear modes; the shorter cut-off length N1 is decreasing with time in this regime, while the length scale N2 of the second mode is increasing. (5) The terminal relaxation time of the polymer length distribution, t*, shows a sharp maximum in the vicinity of M*; the effective exponent
is as high as ∼ σ-1/3 just above M*. 相似文献
985.
986.
Yoko Hirohara Yoshitaka OKawa Toshifumi Mihashi Tatsuo Yamaguchi Naoki Nakazawa Yasuko Tsuruga Hiroyuki Aoki Naoyuki Maeda Ichiro Uchida Takashi Fujikado 《Optical Review》2007,14(3):151-158
The purpose of this paper was to investigate the feasibility of a newly developed hyperspectral fundus imaging camera with
a liquid crystal tunable filter. The intensities of different wavelengths of light transmitted through an artery, vein, and
the area surrounding these vessels and reflected out were measured, and the differential spectral absorptions were analyzed.
Measurements were made from 16 normal eyes and from two artificial capillaries. The ratios of absorption (ROA) of arteries
to veins from 500 to 580 nm (range 1) and from 600 to 720 nm (range 2) were calculated. For all eyes, the ROArange1 was larger than ROArange2. The ROA obtained from the artificial capillary filled with blood saturated with oxygen or nitrogen was similar to that of
simulated data of oxy- and deoxyhemoglobin extinction rate. Most ROAs of human eyes were lower than those of the simulated
data and the artificial capillaries. Oxygen saturation analysis by hyperspectral fundus imaging of retinal vessels were qualitatively
in agreement with thein vitro analysis or simulated values. However, further improvements are necessary to evaluate the oxygen saturation quantitatively
in the retinal blood vessels. 相似文献
987.
基于网络节点信任度的评估机制是一种有效防御蠕虫传播的方法。针对现有节点信任度计算模型对蠕虫攻击行为不敏感,对恶意节点识别不全面的问题,本文提出了一种考虑蠕虫传播风险的信任度更新模型。通过蠕虫传播模型中STIDR状态定义,对节点信任度和传播概率的关系进行了定量刻画;建立了直接风险、间接风险和传播性风险三种条件下的信任度更新模型。仿真结果表明,与基本信任模型相比,本文考虑蠕虫传播风险的信任度更新模型使网络中感染状态节点的信任度更低,感染状态节点数目更少,隔离状态节点数目更多,表明信任度的更新使节点对感染状态节点的识别更加有效,在一定程度上达到了抵御蠕虫攻击,抑制蠕虫在网络中传播的目的。 相似文献
988.
Geometries, stabilities, and electronic properties of Be-doped gold clusters: a density functional theory study 下载免费PDF全文
We have systematically investigated the geometrical structures, relative stabilities and electronic properties of small bimetallic AunBe (n = 1, 2, . . . , 8) clusters using a density functional method at BP86 level. The optimized geometries reveal that the impurity beryllium atom dramatically affects the structures of the Aun clusters. The averaged binding energies, fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps and chemical hardness are investigated. All of them exhibit a pronounced odd-even alternation, manifesting that the clusters with even number of gold atoms possess relatively higher stabilities. Especially, the linear Au2Be cluster is magic cluster with the most stable chemical stability. According to the natural population analysis, it is found that charge-transferring direction between Au atom and Be atom changes at the size of n = 4. 相似文献
989.
In this paper, we establish stochastic differential equations on the basis of a nonlinear deterministic model and study the global dynamics. For the deterministic model, we show that the basic reproduction number $\Re _0$ determines whether there is an endemic outbreak or not: if $\Re _0< 1$, the disease dies out; while if $\Re _0> 1$, the disease persists. For the stochastic model, we provide analytic results regarding the stochastic boundedness, perturbation, permanence and extinction. Finally, some numerical examples are carried out to confirm the analytical results. One of the most interesting findings is that stochastic fluctuations introduced in our stochastic model can suppress disease outbreak, which can provide us some useful control strategies to regulate disease dynamics. 相似文献
990.
感度试验在爆炸科学领域有非常广泛的应用,其中位数是含能材料的一个关键性能指标.高效估计感度分布中位数是实际工程应用中的重要问题.文章提出一种两阶段的优化序贯试验设计方法来估计感度分布的中位数,并将正交设计与两阶段优化序贯试验设计方法相结合给出了筛选影响含能材料安定性重要因子的试验设计方法.广泛的模拟比较验证了所提方法在小样本情况下可以获得感度分布中位数的准确估计,并且对模型假设和初始参数猜测具有一定的稳健性.当因子效应不是太小的时候,因子筛选方法可以准确地筛选出有显著影响的因子. 相似文献