密度泛函理论研究多巴胺在纯的,Fe和Ca掺杂的石墨烯材料表面的吸附机理  

Adsorption mechanism studies of dopamine on pure,Fe and Ca doped graphene by density functional theory

作　　者：王群[1,2] 孙玉希[3] 崔书亚[4] 周乃武[5] 黄文[1] 谢欣宏 

机构地区：[1]绵阳师范学院生命科学与技术学院,绵阳621006 [2]西南交通大学材料科学与工程学院材料先进技术教育部重点实验室,成都610031 [3]绵阳师范学院光致功能材料重点实验室,绵阳621006 [4]绵阳师范学院化学与化学工程学院,绵阳621006 [5]绵阳师范学院历史文化与旅游管理学院,绵阳621006

出　　处：《原子与分子物理学报》2017年第4期601-610,共10页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅基金(16ZB0313);绵阳师范学院教改项目(Mnu-JY1512);四川省2016年度大学生创新创业训练计划项目(2016CXCY047);绵阳师范学院2017年度校段自然科学项目(MYSY2017JC09)

摘　　要：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.The adsorption mechanism of dopamine on the pure, Fe and Ca doped graphene surfaces were investi- gated by density functional theory （DFT） in this paper. The interactions are mainly the π-π, -CH-.-Tr 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 adsorptions 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 gra- phene surface, and behave as typical of chemical adsorptions due to the formation of ＂bridge bidenate＂ or ＂mo- nodenate＂ covalent interactions between the doped metal atoms and eatechol 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 hydrox- yl. The results are hopeful to provide valuable theoretical guidance for the application of dopamine - graphene based system in biological tissue engineering and sensors.

关 键 词：密度泛函理论 多巴胺 石墨烯 Fe和Ca掺杂石墨烯 

分 类 号：O647.3[理学—物理化学]