论文标题
原始和化学改性纤维素的电子带结构
Electronic Band Structures of Pristine and Chemically Modified Cellulose Allomorphs
论文作者
论文摘要
我们已经研究了结构性特性，振动光谱和用量子化学方法化学修饰的晶体纤维素同种晶体的电子带结构。纤维素同种异体的电子带隙I $_α$，I $_β$，II和III $ _1 $在5.0至5.6 eV的范围内。我们表明，可以通过化学修饰在纤维素的带隙中创建额外的状态。纤维素I $_β$用苯胺或4,4'-diaminoazozonzene在实验上可行的趋势会在纤维素带隙中产生狭窄的频段，从而将被占用状态和空的状态之间的差异分别降低到4.0或1.8 eV。预测的状态为4,4'-二氨基苯苯修饰的纤维素i $_β$在可见的光谱中落下，这表明在光学应用中使用了用途。
We have investigated the structural properties, vibrational spectra, and electronic band structures of crystalline cellulose allomorphs and chemically modified cellulose with quantum chemical methods. The electronic band gaps of cellulose allomorphs I$_α$, I$_β$, II, and III$_1$ lie in the range of 5.0 to 5.6 eV. We show that extra states can be created in the band gap of cellulose by chemical modification. Experimentally feasible amidation of cellulose I$_β$ with aniline or 4,4'- diaminoazobenzene creates narrow bands in the cellulose band gap, reducing the difference between the occupied and empty states to 4.0 or 1.8 eV, respectively. The predicted states 4,4'-diaminoazobenzene-modified cellulose I$_β$ fall in the visible spectrum, suggesting uses in optical applications.
