拉曼光谱
纳米晶
空位缺陷
氧气
材料科学
分析化学(期刊)
强度(物理)
密度泛函理论
化学
分子物理学
结晶学
纳米技术
光学
计算化学
物理
色谱法
有机化学
作者
L.Z. Liu,Xiaoqiang Wu,Feng Gao,Shangtai Jin,T.H. Li,Paul K. Chu
标识
DOI:10.1016/j.ssc.2011.03.029
摘要
Raman spectra acquired from SnO2 nanocrystals with different sizes show a size-independent Raman mode at ∼574 cm−1. The intensity increases as the nanocrystal size decreases and this tendency is contrary to that of the normal bulk Raman modes. By considering the existence of oxygen vacancies at the nanocrystal surface, we adopt the density functional theory to calculate the Raman spectra with different oxygen vacancy positions and concentrations. The results clearly demonstrate that the in-plane oxygen vacancy is responsible for the 574 cm−1 mode and the intensity enhancement is a result of the higher in-plane oxygen vacancy concentration.
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