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微米BCN棒的制备及相关材料的物理性质 总被引:1,自引:0,他引:1
轻元素共价键硼碳氮(BCN)化合物随组分和原子环境的变化,表现了由半金属到宽湿润地导体之间可调的物理性质,利用偏压辅助的热丝化学气相沉积方法,成功地制备了直径为20μm、长度为100μm的微米量级BCN棒,并进一步研究了它的化学成分和原子键态。 相似文献
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The hydrogen bond(HB) is an important type of intermolecular interaction, which is generally weak, ubiquitous,and essential to life on earth. The small mass of hydrogen means that many properties of HBs are quantum mechanical in nature. In recent years, because of the development of computer simulation methods and computational power, the influence of nuclear quantum effects(NQEs) on the structural and energetic properties of some hydrogen bonded systems has been intensively studied. Here, we present a review of these studies by focussing on the explanation of the principles underlying the simulation methods, i.e., the ab initio path-integral molecular dynamics. Its extension in combination with the thermodynamic integration method for the calculation of free energies will also be introduced. We use two examples to show how this influence of NQEs in realistic systems is simulated in practice. 相似文献
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Submonolayer Bi and Au adsorptions on the GaAs(001)-2× 4 surface are investigated by scanning tunnelling microscopy, low energy electron diffraction and first-principles calculations. The 1 ×4 and 3 × 4 reconstructed surface induced by Bi and Au, respectively, are revealed and their structural models are proposed based on experiments and first-principles calculations. Moreover, the validity of the recently proposed generalized electron counting (GEC) model [Phys. Rev. Lett. 97 (2006) 126103] is examined in detail by using the two surfaces. The GEC model perfectly explains the structural features, such Bi-1 × 4 surface and the 3x arrangement of four-atom Au as the characteristic short double-line structure in the clusters. 相似文献
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在紧束缚近似下,利用自洽总能计算给出了Zn/GaAs(110)系统的表面几何结构.证明了低覆盖下Zn/GaAs(110)表面弛豫是一普遍现象,它对准确地描述费密能级钉扎位置十分重要.由于吸附Zn原子的高局域s轨道与表面Ga原子sp3悬挂键轨道的杂化,使成键态位于能隙中距价带顶0.73eV处.进一步给出了与其它元素吸附和清洁GaAs(110)表面的理论与实验结果之比较 相似文献
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For decades the research on thin-film growth has attracted considerable attention as these kinds of materials have the potential for a new generation of device application. It is known that the nuclei at the initial stage of the islands are more stable than others and certain atoms are inert while others are active. In this paper, by using kinetic Monte Carlo simulations, we will show that, when a surfactant layer is used to mediate the growth, a counter-intuitive fractal-to-compact island shape transition can be induced by increasing deposition flux or decreasing growth temperature. Specifically, we introduce a reaction-limited aggregation (RLA) theory, where the physical process controlling the island shape transition is the shielding effect of adatoms stuck to the stable islands on the incoming adatoms. Moreover, the origin of a transition from triangular to hexagonal and then to inverted triangular as well as the decay characteristics of three-dimensional islands on the surface and relations of our unique predictions with recent experiments will be discussed. Furthermore, we will present a novel idea to make use of the condensation energy of adatoms to control the island evolution along a special direction. 相似文献
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考虑到应力对超薄层(GaP)1/(InP)1(111)结构中Ga-P和In-P键长的作用为均匀分布的情况,本文提出在紧束缚近似下,将应力的影响直接反映到Harrison的交迭积分项中,并利用Recursion方法全面计算了由Keating模型确定的稳定(GaP)1/(InP)1(111)超晶格体内和表面的电子结构,结果表明,这种材料的带隙为1.88eV,它比体材料GaP(2.91eV)和InP(1.48eV)的平均值小
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