Theoretical study of the interactions of a graphene-on-Ni(111) composite with dopamine

ABSTRACT

The physics underlying the interactions between nanomaterials and biomolecules is largely unexplored. In this study, we modelled the interactions of a graphene-on-Ni(111) nanocomposite with dopamine, an important biomolecule with crucial physiological functions in the human brain and body, using density functional theory methods. Stable adsorption of the dopamine molecule was observed on the surface of the graphene-on-Ni(111) composite. The adsorption mechanism was revealed to involve both charge and π–π interactions between the dopamine and graphene when they are in close proximity. Simulated scanning tunnelling microscopy images of dopamine on the surface of the graphene-on-Ni(111) composite, as an application of this nanomaterial, could distinguish one side of the G2 conformation of dopamine from the other conformations as a result of their interactions. Therefore, the graphene-on-Ni(111) composite is expected to have potential as a nanomaterial for detecting single biomolecules. The findings of this study will provide a significant contribution to the fields of nanomaterials and biotechnology, including the development of highly accurate biodevices and biosensors.

GRAPHICAL ABSTRACT

KEYWORDS:

• Density functional theory
• nanomaterial
• interaction

Acknowledgments

We gratefully acknowledge Prof. Bo Song for helpful discussions. This work was supported by the Shanghai Supercomputer Center of China, and the National Supercomputing Center of Tianjin.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

National Natural Science Foundation of China [grant number 11447152], [grant number 11447176]; Discipline Foundation Project of Shanghai Dianji University [grant number 12XKJC01]; Shanghai Young College Teachers Training Project [grant number A1-5701-14-008-26], [grant number A1-5701-15-011-13], [grant number ZZSDJ14024].