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硫修饰对纳米金刚石光电性能调控的理论研究?
Theoretical investigations on the electronic mo dulation of diamond nano crystals by sulfur mo dification
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摘要: 通过随机搜索和第一性原理计算，系统研究了不同数目硫原子在不同尺寸纳米金刚石上修饰的结构稳定性和电子性质。得到了可能稳定的链状的，环状的和笼状等结构，并结合相图确定了不同氢(H)、硫(S)化学势下稳定的结构同时，研究了硫修饰对纳米金刚石结构的电子性质的影响，包括对体系的光学带隙、轨道空间电荷分布等。Abstract: By stochastic search and the first-principles calculations, we have carried out a systematic investigation on the structural stabilities and electronic properties of sulfur-modified diamond nanocrystals. Among the possible catenarian, annular and cage-like candidates, we determine the stable structures as a function of hydrogen/sulfur chemical potentials according to the phase diagrams. In addition, we also study the electronic properties of sulfur-modified nanocrystals, including the gap modulation and charge distributions.
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