Al掺杂对顺铂药物分子在石墨烯上吸附性能的影响  

Effect of Aluminum Doping on the Adsorption of Cisplatin on Graphene

作　　者：段颖妮[1] 陈建军[1] 张训江 杨艳[2] DUAN Yingni;CHEN Jianjun;ZHANG Xunjiang;YANG Yan(College of Medical Engineering and Technology,Xinjiang Medical University,Urumqi 830011,China;College of Science,North University of China,Taiyuan 030051,China)

机构地区：[1]新疆医科大学医学工程技术学院,新疆乌鲁木齐830011 [2]中北大学理学院,山西太原030051

出　　处：《北华大学学报（自然科学版）》2020年第3期411-415,共5页Journal of Beihua University（Natural Science）

基　　金：新疆维吾尔自治区自然科学基金项目(2016D01C179).

摘　　要：采用基于密度泛函理论的第一性原理计算方法,研究纯石墨烯(PG)和Al掺杂修饰的石墨烯(AlG)对顺铂药物分子的吸附特性.结果表明:顺铂分子在PG上的吸附为物理吸附,在AlG上的吸附为化学吸附.在cis-Pt-PG复合结构中,顺铂与PG之间的电荷迁移很少;在cis-Pt-AlG复合结构中,Al掺杂增加了顺铂与基底之间的电荷转移,Pt-5d轨道和Al-3p轨道之间较强的轨道杂化是导致顺铂在AlG上吸附稳定性高的原因.由此可见,掺杂Al原子增强了顺铂分子与石墨烯基底之间的相互作用.本研究可为设计新型抗肿瘤药物载药材料提供理论参考.The adsorption of cisplatin molecules on pristine graphene(PG)and Al-doped graphene are investigated by using the first-principles calculations based on density functional theory.The results showed that the adsorption of cisplatin on PG is physical adsorption,while on AlG is chemical adsorption.Al doping increases the charge transfer between cisplatin and base in cis-Pt-AlG system.The hybridization between Pt-5 d orbital and Al-3 p orbital leads to the high stability of cisplatin adsorbed on AlG.The interaction between cisplatin molecules and graphene base is enhanced by doping Al atoms.This research can provide theoretical references to design new drug carrier materials in the field of tumor treatment.

关 键 词：顺铂吸附 掺杂 石墨烯 密度泛函理论 

分 类 号：O485[理学—固体物理]