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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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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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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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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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在相图研究中, 严格计算一个真实系统在特定温度、压强下的自由能是近年来该领域理论方法发展的前沿. 自Mermin提出有限温度密度泛函理论后, 在电子结构层面, 弱关联系统中人们就其在对自由能贡献的描述已相对完善, 但在原子核运动的描述上, 热运动与量子运动的非简谐项却总被忽视. 本文将路径积分分子动力学与热力学积分结合, 对300 GPa下氢晶体Cmca 结构中原子核热涨落与量子涨落对自由能的影响进行了分析. 发现在100 K核量子涨落非简谐项的贡献约为15 meV每原子, 远大于不同结构间静态焓的差别. 该研究提醒人们简谐近似在核量子效应描述中可能存在的不准确性(即使在低温下). 同时, 我们采取的方法 也为人们进行自由能的准确计算提供了一个简单有效的手段. 相似文献
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Magnetic behaviour of antiferromagnetic monolayer under external field is studied. This is the first time to calculate all components of spin statistical average of an anti ferromagnetic system with the random-phase approximation. To do so, a method is developed by many-body Green‘‘s function theory. Magnetization and susceptibility are investigated when external field is applied in either the x- or z-direction. The results are compared with the ferromagnetic monolayer. 相似文献