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在密度函数理论的基础上,采用中性原子叠加模型和有限差分方法(SNA-FD)计算了石墨,金刚石和C60这三种碳的同素异形体中的正电子分布和湮没情况. 计算表明,在片层结构的石墨晶体中,正电子主要在石墨层间的空隙中湮没,计算出的石墨中的正电子寿命为208ps,与文献中的实验结果210ps符合很好. 在金刚石单晶中,正电子主要在碳原子之间的空隙中存在并发生湮没,计算出的金刚石中的正电子寿命为1159ps,与文献中的实验结果110ps相符合;在面心立方结构的C60晶体中,正电子主要在C60分子球壳内外侧及分子之
关键词:
石墨
金刚石
C60
正电子寿命 相似文献
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用单能慢正电子束,测量了不同氧分压下生长的La0.7Sr0.3MnO3外延膜的S参数与入射正电子能量E的关系.结果发现La0.7Sr0.3MnO3外延膜中S参数与氧分压是非单调变化的;这与沉积氧分压的两种作用相关联的.在氧分压较高的LSMO薄膜中, 空位浓度的增加主要是由沉积原子(离子)与氧原子碰撞几率增大,使其缺乏足够的动能去填补空位引起的;在低氧分压的LSMO薄膜中, 空位浓度的增大则主要是提供成膜所需要的氧原子缺乏,从而导致氧空位及其相关缺陷增加. 相似文献
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Dependence of Intrinsic Defects in ZnO Films on Oxygen Fraction Studied by Positron Annihilation 下载免费PDF全文
Defects in ZnO films grown by radio-frequency reactive magnetron sputtering under variable ratios between oxygen and argon gas have been investigated by using the monoenergetie positron beam technique. The dominate intrinsic defects in these ZnO samples are O vacancies (Vo) and Zn interstitials (Zni) when the oxygen fraction in the O2/Ar feed gas does not exceed 70% in the processing chamber. On the other hand, zinc vacancies are preponderant in the ZnO films fabricated in richer oxygen environment. The concentration of zinc vacancies increases with the increasing O2 fraction. For the oxygen fraction 85%, the number of zinc vacancies that could trap positrons will be smaller. It is speculated that some unknown defects could shield zinc vacancies. The concentration of zinc vacancies in the ZnO films varies with the oxygen fraction in the growth chamber, which is in agreement with the results of photolurninescence spectra. 相似文献
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