Density functional theory calculations have been carried out to investigate the adsorption of methanol on the surface of Ga and Ge-doped graphene clusters and in order to explore the potential of doped graphene as a gas sensor. The hybrid B3LYP method with 6-31G (d,p) and LanL2DZ basis sets were used in this study. The charge distributions of structures show that both Ga-doped and Ge-doped graphene structures are sensitive to methanol molecule. The HOMO-LUMO gap of the Ga-doped and Ge-doped graphene structures decreased when methanol adsorbed on these structures. This result indicates that electrical conductivity of both structures have increased. Hence, Ga-doped and Ge-doped graphene structures could be utilized as a gas sensing material in order to detect methanol. Furthermore, the higher electrical conductivity and the smaller recovery time of Ge-doped graphene than those of Ga-doped graphene make it more sensitive and useful in terms of methanol sensing.

已经进行了密度泛函理论计算，以研究甲醇在Ga和Ge掺杂的石墨烯簇表面的吸附，以及探索掺杂的石墨烯作为气体传感器的潜力。本研究使用具有6-31G（d，p）和LanL2DZ基集的混合B3LYP方法。结构的电荷分布表明，Ga掺杂和Ge掺杂的石墨烯结构均对甲醇分子敏感。当甲醇吸附在这些结构上时，Ga掺杂和Ge掺杂的石墨烯结构的HOMO-LUMO间隙减小。该结果表明两种结构的电导率均已增加。因此，可以将掺镓和掺锗的石墨烯结构用作气体传感材料，以便检测甲醇。此外，