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石墨烯是二维蜂窝状的晶格结构,在电学、力学、光学、热学等方面都比石墨表现出更优越的特性,通过研究石墨烯相关构型的电荷分布以及能量变化了解研究石墨烯构型特性。本文选取由19个碳环组成的正六边形的单层石墨烯片层与一个水分子组合成四种构型,采用opt=modredundant B3LYP/6-31G(d,p)对构型进行优化,用MP2/6-31G计算四种构型的能量。统计优化好的四种构型的键长和键角,以及电荷分布和不同构型的能量值。
Graphene is a two-dimensional honeycomb lattice structure that exhibits superior properties to graphite in terms of electrical, mechanical, optical and thermal properties, etc. It is understood that the graphene structure is studied by studying the charge distribution and energy variation of the related graphene structures Type characteristics. In this paper, a hexagonal monolayer graphene sheet consisting of 19 carbon rings was selected and combined with one water molecule into four configurations. The configuration was optimized with opt = modredundant B3LYP / 6-31G (d, p) The energies of the four configurations are calculated using MP2 / 6-31G. Statistical optimization of the four configurations of the bond length and bond angle, as well as the charge distribution and energy values of different configurations.