物理化学学报2012，Vol.28Issue(4)：799-804,6.DOI:10.3866/PKU.WHXB201202012
石墨烯分子振动模式因子群分析与密度泛函计算
Factor Group Analysis of Molecular Vibrational Modes of Graphene and Density Functional Calculations
摘要
Abstract
The molecular vibrational modes of graphene were analyzed theoretically by factor group analysis. The molecular vibrational modes of graphene and the spectral characteristics of each vibrational mode were calculated successfully. The molecular vibrational frequency and mode of graphene were also calculated by first-principles density functional theory based on establishment of the graphene Bravais crystal unit cell. The number of vibrational modes and corresponding vibrational frequency spectral properties calculated were consistent with the results obtained using factor group analysis. The above calculations and systematic comparison between the infrared and Raman spectra of graphene and graphite were used to determine why the infrared active vibrational modes A2ll and ￡, With Dw point group did not appear on the experimental infrared spectrum of graphene.关键词
石墨烯/因子群/振动模式/第一性原理/红外光谱/拉曼光谱Key words
Graphene/ Factor group/ Vibrational mode/ First-principles/ Infrared spectrum/ Raman spectrum分类
化学化工引用本文复制引用
刘波,孙红娟,彭同江..石墨烯分子振动模式因子群分析与密度泛函计算[J].物理化学学报,2012,28(4):799-804,6.基金项目
西南科技大学博士基金(11ZX7135)资助项目 （11ZX7135）
