采用基于密度泛函理论框架的第一性原理计算方法,利用广义梯度近似方法研究了CdCO_3的晶体结构、电子结构和光学属性,理论计算结果表明,CdCO_3属于间接宽带隙半导体材料,带隙宽度为2.59 e V,带隙主要由价带顶的Cd 4p、O 2p和导带底的Cd...采用基于密度泛函理论框架的第一性原理计算方法,利用广义梯度近似方法研究了CdCO_3的晶体结构、电子结构和光学属性,理论计算结果表明,CdCO_3属于间接宽带隙半导体材料,带隙宽度为2.59 e V,带隙主要由价带顶的Cd 4p、O 2p和导带底的Cd 4p、5s轨道能级决定的。而电荷密度结果显示CdCO_3晶体是一种离子性较强而共价性较弱的混合键半导体,具有强烈的p轨道与d轨道杂化分布特征。利用精确计算的能带结构和态密度分析了带间跃迁占主导地位的CdCO_3材料的光学属性,光学性质的计算结果显示在0~15 e V的能量范围内出现了三个明显的介电峰,吸收带边对应于紫外波段。以上结果对于探索基于CdCO_3纳米材料的潜在应用具有重要的理论指导意义,也为精确监测和控制CdCO_3材料的生长提供了理论依据。展开更多
The non-isothermal kinetics of CdO nanoparticles prepared from CdCO3 precursor using thermal decomposition method was investigated. A model-fitting Malek approach and a model-free advanced isoconversional method of Vy...The non-isothermal kinetics of CdO nanoparticles prepared from CdCO3 precursor using thermal decomposition method was investigated. A model-fitting Malek approach and a model-free advanced isoconversional method of Vyazovkin were applied to the analysis of the DSC and TGA data. The results showed that CdO nanoparticles prepared from CdCO3 followed an autocatalytic reaction. Sestak–Berggren model could favorably describe the studied reaction process. Moreover, the apparent activation energy of CdCO3 decomposition was calculated to be (119.19±9.97) kJ/mol and the explicit rate equation form of CdCO3 decomposition was established.展开更多
文摘采用基于密度泛函理论框架的第一性原理计算方法,利用广义梯度近似方法研究了CdCO_3的晶体结构、电子结构和光学属性,理论计算结果表明,CdCO_3属于间接宽带隙半导体材料,带隙宽度为2.59 e V,带隙主要由价带顶的Cd 4p、O 2p和导带底的Cd 4p、5s轨道能级决定的。而电荷密度结果显示CdCO_3晶体是一种离子性较强而共价性较弱的混合键半导体,具有强烈的p轨道与d轨道杂化分布特征。利用精确计算的能带结构和态密度分析了带间跃迁占主导地位的CdCO_3材料的光学属性,光学性质的计算结果显示在0~15 e V的能量范围内出现了三个明显的介电峰,吸收带边对应于紫外波段。以上结果对于探索基于CdCO_3纳米材料的潜在应用具有重要的理论指导意义,也为精确监测和控制CdCO_3材料的生长提供了理论依据。
文摘The non-isothermal kinetics of CdO nanoparticles prepared from CdCO3 precursor using thermal decomposition method was investigated. A model-fitting Malek approach and a model-free advanced isoconversional method of Vyazovkin were applied to the analysis of the DSC and TGA data. The results showed that CdO nanoparticles prepared from CdCO3 followed an autocatalytic reaction. Sestak–Berggren model could favorably describe the studied reaction process. Moreover, the apparent activation energy of CdCO3 decomposition was calculated to be (119.19±9.97) kJ/mol and the explicit rate equation form of CdCO3 decomposition was established.
