Al-doped graphene as modified nanostructure sensor for some ether molecules: Ab-initio study

作者：Rad Ali Shokuhi

来源：Synthetic Metals, 2015, 209: 419-425.

DOI：10.1016/j.synthmet.2015.08.016

• DFT
• Ab-initio
• Al-doped graphene
• Adsorption
• Nanostructure sensor

We investigated the adsorption of some famous ether molecules: Diethyl ether (DEE), Ethyl methyl ether (EME), and Dimethyl ether (DME) on the surface of pristine as well as Al-doped graphene using density functional theory (DFT) calculations to explore a highly sensitive sensor for them. Compared with the pristine graphene, the Al-doped graphene gives high adsorption energy and short intra-molecular bond length and more charge transfer upon interaction with these molecules which are correspond to chemisorptions while the adsorption of these molecules on pristine graphene release insignificant energy which correspond to very weak interaction between them. Moreover we used orbital analysis including the density of states (DOS) to find out the possible orbital hybridization between these molecules and pristine as well as Al-doped graphene. Based on our results, Al-doped graphene has potential to be a new nanostructure sensor for DEE, EME and DME gas molecules.

• 出版日期2015-11