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71.
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Dr. Qing Tang 《Chemphyschem》2019,20(4):595-601
Among the widely studied 2D transition metal dichalcogenides (TMDs), MoTe2 has attracted special interest for phase-change applications due to its small 2H-1T′ energy difference, yet a large scale phase transition without structural disruption remains a significant challenge. Recently, an interesting long-range phase engineering of MoTe2 has been realized experimentally by Ca2N electride. However, the interface formed between them has not been well understood, and moreover, it remains elusive how the presence of Ca2N would affect the basal plane reactivity of MoTe2. To address this, we performed density functional theory (DFT) calculations to investigate the potential of tuning the phase stability and chemical reactivity of a MoTe2 monolayer via interacting with Ca2N to form a van der Walls heterostructure. We found that the contact nature at the 2H-MoTe2/Ca2N interface is Schottky-barrier-free, allowing for the spontaneous electron transfer from Ca2N to 2H-MoTe2 to make it strongly n-type doped. Moreover, Ca2N doping significantly lowers the energy of 1T′-MoTe2 and dynamically triggers the 2H-to-1T′ transformation. The Ca2N-induced phase modulation can also be applied to tune the phase energetics of MoS2 and MoSe2. Furthermore, using H adsorption as the testing ground, we also find that the H binding on the basal plane of MoTe2 is enhanced after forming heterostructure with Ca2N, potentially providing basis for surface modification and other related catalytic applications. 相似文献
73.
同时考虑了Kudryashov方法和Khalil一致分数阶变换,构造了求解一致分数阶非线性微分方程精确解的新方法,并将其用于求解时间-空间一致分数阶Whitham-Boroer-Kaup方程,得到了Whitham-Boroer-Kaup方程新的精确解,验证了该方法的有效性和可行性. 相似文献
74.
Ball convergence results are very important, since they demonstrate the complexity in choosing initial points for iterative methods. One of the most important problems in the study of iterative methods is to determine the convergence ball. This ball is small in general restricting the choice of initial points. We address this problem in the case of Wang’s method utilized to determine a zero of a derivative. Finding such a zero has many applications in computational fields, especially in function optimization. In particular, we find the convergence ball of Wang’s method using hypotheses up to the second derivative in contrast to earlier studies using hypotheses up to the fourth derivative. This way, we also extend the applicability of Wang’s method. Numerical experiments used to test the convergence criteria complete this study. 相似文献
75.
量子力学中很少有系统能够精确地计算传播子, 特别是在考虑了自旋轨道耦合效应的情况下. 利用相空间的群论方法, 首先导出了有原子自旋轨道耦合的各向异性量子点传播子的精确解析表达式. 随后利用传播子来计算自旋高斯波包的演化与相应的概率密度, 并研究了原子自旋轨道耦合效应和磁场强度对距离期望值的影响. 相似文献
76.
高能重带电粒子能直接穿透靶原子核外电子层,与原子核发生直接碰撞,发生散裂反应,产生一系列具有放射性的剩余产物核.重带电粒子诱发靶材放射性剩余核与辐射防护和人员安全有着密切联系,当前,大部分剩余核产额主要依靠蒙特卡罗粒子输运程序进行模拟计算,其准确程度亟需通过实验测量进行准确评估.本文利用能量为80.5 MeV/u的(12)^C6+粒子对薄铜靶开展了辐照实验与伽玛射线测量,结合伽玛谱学分析方法,得出了辐照产生的18种放射性剩余产物的初始活度和产生截面值,并与PHITS模拟结果进行对比.结果表明,PHITS模拟程序对放射性剩余核种类的估计具有较高可靠性,在其绝对产额方面,与实验测量仍具有较大偏差. 相似文献
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Isochronicity and linearizability of two-dimensional polynomial Hamiltonian systems are revisited and new results are presented. We give a new computational procedure to obtain the necessary and sufficient conditions for the linearization of a polynomial system. Using computer algebra systems we provide necessary and sufficient conditions for linearizability of Hamiltonian systems with homogeneous non-linearities of degrees 5, 6 and 7. We also present some sufficient conditions for systems with nonhomogeneous nonlinearities of degrees two, three and five. 相似文献