细胞色素c与氧化石墨烯体系的电子转移耦合矩阵元

Electron transfer coupling matrix element between cytochrome c and graphene oxide

细胞色素c吸附在氧化石墨烯表面后会发生电子转移反应,计算二者之间的电子转移耦合矩阵元对研究二者的相互作用有重要意义。通过路径通道分析方法对8个细胞色素c-氧化石墨烯体系的电子转移耦合矩阵元的计算结果表明,P8体系的电子转移耦合矩阵元最大,细胞色素c与氧化石墨烯之间的电子相互作用最强。

There is a high probability that cytochrome c interacts with the oxidized graphene via electron transfer reactions. We notice that the electron transfer coupling matrix element reveals the electronic interactions between two molecules. With this idea in mind,we applied the pathway tunneling model method to calculate the electron transfer coupling matrix element in the eight cytochrome c-graphene oxide systems with different conformations. Results indicate that the electron transfer coupling matrix element for system P8 is the greatest and the electronic interaction between cytochrome c and graphene oxide is the strongest.