掺杂和修饰的石墨烯对半胱氨酸吸附性能的密度泛函理论研究

使用密度泛函理论计算了掺杂或修饰Al或Mn原子的石墨烯对半胱氨酸的吸附性能。计算结果表明,掺杂或修饰Al或Mn原子后,Graphene与半胱氨酸之间结合稳定,具有较大的结合能。其中掺杂或修饰Mn原子的体系的吸附能整体高于掺杂或修饰Al原子的体系。石墨烯上修饰或掺杂Al或Mn原子,增加了石墨烯基底与半胱氨酸之间的电荷转移,特别是修饰方式显著改变了费米能级附近的性质,同时改变了Graphene的电导性质。Al或Mn原子修饰或者掺杂的Graphene除了增加对半胱氨酸吸附能力外,也是一种潜在的检测半胱氨酸的传感器材料,进而在生物领域得到更广泛的应用,比如用来检测富含半胱氨酸的金属硫蛋白。

Density Functional Theory Study on Adsorption of Cysteine Molecule on Doped and Decorated Graphene

The adsorption of cysteine on the graphene sheets by Al or Mn atom doped and decorated was investigated using density functional theory calculations.Compared with the intrinsic graphene,the doped and decorated graphene system has high binding energy values,which are caused by the chemisorption of cysteine molecule.The binding energy value for Mn doped and decorated graphene system is larger than Al doped and decorated graphene system.Furthermore,the density of states results show that orbital hybridization could be seen between cysteine and Al and Mn doped and decorated graphene.The hybridization phenomenon is more obvious for decorated graphene system.Therefore,Al and Mn doped and decorated graphene both possess sensing ability to cysteine,excepting that decorated graphene is a better sensor for cysteine than doped graphene.