吸附气体小分子石墨烯的紫外光谱的第一性原理研究

First-principles atudy of small molecules adsorbed gas ultraviolet spectra of grapheme

为研究吸附气体小分子的石墨烯紫外光谱,可以能够灵敏准确的测量出石墨烯吸附的气体小分子的种类。本文采用杂化密度泛函B3LYP方法在6-31G*的基组上优化了吸附CO,H2O,CH4气体分子的石墨烯的稳定结构。采用杂化密度泛函B3LYP方法在6-31+G*的基组上计算了吸附CO,H2O,CH4气体分子的石墨烯的稳定状态下的电子结构。基于Gelius模型,算出其紫外光谱。这为通过光学手段研究和制备高灵敏度的气体小分子探测器探索了一条新的道路。

For the study of smal molecules adsorbed gas ultraviolet spectrum of graphene,may be able to accurately measure the species sensitive graphenesmal gas molecules adsorbed.Inthispaper,hybrid density functional B3LY Pmethod on the 6- 31G＊basis sets optimized the stable structure of adsorptionCO,H2O,CH4g asmoleculesgrapheme.Using hybrid density functional B3LY Pmethod on a 6- 31＋G＊basisset to calculate the adsorption of CO,H2O,CH4 gas molecules graphene the electronic structure of steady state.Based Geliusmodel to calculate its ultraviolet spectrum.Itis by means of re-search and preparation of high optical sensitivity of smal molecule gas detectors to explore a new path.