A Quantum Chemical Study on the Bonding Mechanism, Electronic Structure, and Optical Properties of Cellulose and Polyaniline Nanohybrid

A. A. Z. Munio, A. A. G. Pido, Rayno Vic B. Janayon, L. C. C. Ambolode II
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Abstract

This study provides accounts of the bonding character, electronic structure, and optical properties of the cellulose–polyaniline hybrid complex using principles of quantum mechanics. The calculations revealed cellulose and polyaniline binding energy per unit ranged from -0.52 eV to -0.68 eV. The electron localization function of the complex revealed that there was no value at the interface but deformed basins, indicating a physisorption type of interaction. The highest occupied molecular orbitals and lowest molecular orbitals are mainly dominated by the polyaniline, with minor hybridization of the orbitals of the cellulose in all configurations. These results indicate that the bonding between cellulose and polyaniline is characterized as an unshared electron interaction. Generally, the density of states of the cellulose and polyaniline complex can be considered a superposition of the states of isolated subsystems—the bandgap of the complex ranges from 2.30 eV to 2.87 eV. The lowest bandgap is observed when the prototype polyaniline is placed near the cellulose hydroxy and hydroxymethyl group. Further, the optical absorption spectra are calculated using time-dependent density functional theory. The results indicate that the prominent peak of the prototype polyaniline at 3.59 eV (345.36 nm) is suppressed at the complex. Meanwhile, in the higher energy region, the optical absorption spectra can be considered a superposition of the absorption spectra of the isolated constituents. The results presented here provide new information on the cellulose–polyaniline complex's bonding mechanism and give the resulting electronic–optical properties. The results will be helpful in the development of innovative biomaterials, fibers, and multifunctional composites based on cellulose and polyaniline.
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纤维素和聚苯胺纳米杂化物的键合机理、电子结构和光学特性的量子化学研究
本研究利用量子力学原理阐述了纤维素-聚苯胺杂化复合物的成键特性、电子结构和光学性质。计算结果表明,纤维素和聚苯胺的单位结合能介于-0.52 eV至-0.68 eV之间。该复合物的电子定位函数显示,在界面处没有数值,但有变形的基底,表明存在物理吸附类型的相互作用。最高占据的分子轨道和最低占据的分子轨道主要由聚苯胺主导,纤维素的轨道在所有构型中都有少量杂化。这些结果表明,纤维素与聚苯胺之间的键合具有非共享电子相互作用的特征。一般来说,纤维素和聚苯胺复合物的状态密度可视为孤立子系统状态的叠加--复合物的带隙范围为 2.30 eV 至 2.87 eV。当聚苯胺原型靠近纤维素羟基和羟甲基时,带隙最小。此外,还利用随时间变化的密度泛函理论计算了光吸收光谱。结果表明,原型聚苯胺在 3.59 eV(345.36 nm)处的突出峰值在复合物中被抑制。同时,在更高能量区,光学吸收光谱可被视为分离成分吸收光谱的叠加。本文的研究结果为纤维素-聚苯胺复合物的成键机制提供了新的信息,并给出了由此产生的电子光学特性。这些结果将有助于开发基于纤维素和聚苯胺的创新生物材料、纤维和多功能复合材料。
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