Functionalization of graphenic surfaces by oxygen plasma toward enhanced wettability and cell adhesion: experiments corroborated by molecular modelling
M. Golda-Cepa, Divya Kumar, M. Białoruski, Sławomir Lasota, Zbigniew Madeja, Witold Piskorz, Andrzej Kotarba
Abstract
. The DFT (VASP) molecular models of unmodified and oxygen-functionalized graphenic surfaces were constructed and used for molecular interpretation of water-graphenic surface interactions. The computational models were validated by comparison of the theoretically determined water contact angle (based on the Young-Dupré equation) to the experimentally determined values. Additionally, the VASPsol (implicit water environment) results were calibrated against the explicit water models that can be used in further research. Finally, the biological role of functional groups on the graphenic surface was examined in terms of cell adhesion with the use of mouse fibroblast cell line (NIH/3T3). The obtained results illustrate the correlation between surface oxygen groups, wettability, and biocompatibility providing the guidelines for the molecular level-driven design of carbon materials for various applications.