TiO_(2)纳米层(110)表面对DNA强吸附的第一性原理研究  

Enhanced adsorption of DNA nucleobases on rutile TiO_(2)(110)nanolayer:A first-principles study

作　　者：杨晋 胡书环 刘雯 孟范超 YANG Jin;HU Shu-Huan;LIU Wen;MENG Fan-Chao(College of Life Sciences,University of Chinese Academy of Sciences,Beijing 100049,China;BGI-Shenzhen,Shenzhen 518083,China;Guangdong High-throughput Sequencing Research Center,Shenzhen 518083,China;Kangnian Medical Technologies Co.,Ltd.,Yantai 264030,China;Institute for Advanced Studies in Precision Materials,Yantai University,Yantai 264005,China)

机构地区：[1]中国科学院大学生命科学学院,北京100049 [2]深圳华大生命科学研究院,深圳518083 [3]广东省高通量测序工程技术研究中心,深圳518083 [4]康年医疗科技有限公司,烟台264030 [5]烟台大学精准材料高等研究院,烟台264005

出　　处：《原子与分子物理学报》2023年第3期129-136,共8页Journal of Atomic and Molecular Physics

基　　金：广东省基础与应用基础研究基金(2020A1515011069)。

摘　　要：纳米二氧化钛(TiO_(2))由于具有卓越的生物相容性和优异的物理性能,因此有望在生物医学领域中发挥重要的作用,且应用前景广阔.利用第一性原理计算,深入地研究了金红石型TiO_(2)纳米层(110)表面与脱氧核糖核酸(DNA)不同碱基在界面之间的吸附性能及相互作用的原子机制.通过分析结合能和功函数的计算结果发现,TiO_(2)纳米层(110)表面对DNA碱基的吸附强度显著增强,比典型二维纳米材料的吸附强度大两倍以上.进而,通过研究电子能带结构和态密度计算结果,阐明了二者在界面之间的吸附机制,其起源于吸附体系显著降低的能级和C、N和/或O的2p轨道与费米能级附近Ti原子的3d轨道的强烈杂化.纳米TiO_(2)为DNA传感器和测序仪的设计提供了一种极具潜力的候选材料.The remarkable biocompatibility and supreme physical properties of nanostructured TiO_(2)have promised itself a strong future for biomedical applications.The present paper reports a theoretical study on the adsorption and underlying atomic mechanisms of DNA nucleobases on rutile TiO_(2)(110)nanolayer using first-principles calculations.The calculations of the binding energy and work function demonstrate that the TiO_(2)nanolayer has enhanced adsorption strength to the DNA nucleobases,being more than two times larger than that of typical two-dimensional nanomaterials,such as graphene and its derivatives.Further electronic band structure and density of state calculations elucidate the adsorption mechanisms,which originate from dramatically reduced energy levels and strong hybridization of the 2p orbital of C,N and/or O with 3d orbital of Ti atoms near the Fermi level.The study directs a promising material at applications in DNA sensors and sequencers.

关 键 词：过渡族金属氧化物 TiO_(2) DNA 吸附 第一性原理 

分 类 号：TQ134[化学工程—无机化工]