%0 Journal Article %T 密度泛函理论研究多巴胺在纯的, Fe和Ca掺杂石墨烯材料表面的吸附机理<br>The Adsorption Mechanism Studies of Dopamine on Pure, Fe and Ca doped Graphene by Density Functional Theory %A 王群 %A 孙玉希 %A 崔书亚 %A 周乃武 %A 黄文 %A 谢欣宏 %J 原子与分子物理学报 %D 2017 %X 本论文用密度泛函理论方法研究了多巴胺在纯的, Fe和Ca掺杂的石墨烯上的吸附机理. 通过它们之间的相互作用能, 态密度, 布局电荷, 差分电荷密度分析发现多巴胺平行躺在纯的石墨烯表面主要是π？？？π, -CH？？？π相互作用, 而垂直放在纯的石墨烯表面主要是-OH？？？π相互作用, 这些都表现为典型的物理吸附. 而Fe和Ca掺杂的石墨烯大大增强了多巴胺的吸附, 主要体现为典型的化学吸附, 因为掺杂金属原子与多巴胺的邻苯二酚羟基主要形成“bridge bidenate” or “monodenate”共价相互作用. 而且我们发现“monodenate”共价作用不一定小于“bridge bidenate”共价作用, 主要取决于相互作用原子之间最短距离的大小. 研究结果有望为多巴胺-石墨烯基体系在生物组织工程, 传感器方面的应用上提供有价值的理论指导.<br>The adsorption mechanism of dopamine on the pure, Fe and Ca doped graphene surfaces were investigated by density functional theory (DFT) in this paper. The interactions are mainly the π？？？π, -CH？？？π ones when dopamine lay on the pure graphene surface in parallel and the interaction is mainly the -OH？？？π one when dopamine vertically placed on the pure graphene surface, which behave as typical of physical adsorption through analyzing adsorption energies, density of states, Mulliken charges and deformation electron density. However, the adsorptions of dopamine on the Fe and Ca doped graphene surfaces become larger than those on the pure graphene surface, and behave as typical of chemical adsorption due to the formation of “bridge bidenate” or “monodenate” covalent interactions between the doped metal atoms and catechol hydroxyl of dopamine. Furthermore, we found that “monodenate” covalent interactions are not necessarily less than the “bridge bidenate” covalent interactions, which depends mainly on the shortest distance between the doped metal atoms and catechol hydroxyl. The results are hopeful to provide valuable theoretical guidance for the application of dopamine-graphene based system in biological tissue engineering and sensors. %K 密度泛函理论 多巴胺 石墨烯 Fe和Ca掺杂石墨烯< %K br> %K Density Functional Theory Dopamine Graphene Fe and Ca doped Graphene %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=15232&flag=1