纤维素及其化学改性物的电子能带结构
Electronic Band Structures of Pristine and Chemically Modified Cellulose Allomorphs
摘要：
我们用量子化学方法研究了结晶纤维素同素异形体和化学改性纤维素的结构性质、振动光谱和电子能带结构。纤维素同素异形体I $_α$、I $_β$、II和III $_1$的电子带隙在5.0至5.6 eV的范围内。我们表明，额外的状态可以创建在纤维素的带隙通过化学改性。实验上可行的纤维素I $_β$与苯胺或4，4 ′-二氨基偶氮苯的酰胺化在纤维素带隙中产生窄带，将占据态和空态之间的差分别减小到4.0或1.8 eV。4，4 '-二氨基偶氮苯改性的纤维素I $_β$的预测状态落在可见光谱中，表明其在光学应用中的用途。
英文摘要：
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.
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