CAJ | 학술논문

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。
위연구흡부기체소분자적석묵희자외광보，가이능구령민준학적측량출석묵희흡부적기체소분자적충류。본문채용잡화밀도범함B3LYP방법재6-31G*적기조상우화료흡부CO，H2O，CH4기체분자적석묵희적은정결구。채용잡화밀도범함B3LYP방법재6-31+G*적기조상계산료흡부CO，H2O，CH4기체분자적석묵희적은정상태하적전자결구。기우Gelius모형，산출기자외광보。저위통과광학수단연구화제비고령민도적기체소분자탐측기탐색료일조신적도로。
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.