Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory  

阴性及中性丝氨酸与纯的金属掺杂石墨烯相互作用的密度泛函理论研究

作　　者：王群 王蒙豪 王科锋[3] 赵永驰[4] 王位丽 张利萍[2] 王群;王蒙豪;王科锋;赵永驰;王位丽;张利萍(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;绵阳师范学院生命科学与技术学院,绵阳621006;四川大学国家生物医学材料工程研究中心,成都610065;绵阳师范学院数学与计算机学院,绵阳621006)

机构地区：[1]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 [2]绵阳师范学院生命科学与技术学院,绵阳621006 [3]四川大学国家生物医学材料工程研究中心,成都610065 [4]绵阳师范学院数学与计算机学院,绵阳621006

出　　处：《Chinese Journal of Chemical Physics》2016年第4期437-444,I0001,共9页化学物理学报（英文）

摘　　要：We present a theoretical study of interactions of anionic and neutral serine （Ser） on pure or metal-doped graphene surfaces using density functional theory calculations. Interactions of both types of Ser with the pure graphene surface show weak non-covalent interactions due to the formation of-COOH…π, -COO^-…π, and -OH…π interactions. On metal- doped graphene, covalent interactions to the surface dominate, due to the formation of strong metal-O and O-metal-O interactions. Furthermore, the doped Fe, Cr, Mn, A1, or Ti enhances the ability of graphene to attract both types of Ser by a combination of the adsorption energy, the density of states, the Mulliken atomic charges, and differences of electron density. At the same time, the interaction strengths of anionic Ser on various graphene surfaces are stronger than those of neutral Ser. These results provide useful insights for the rational design and development of graphene-based sensors for the two forms of Ser by introducing appropriate doped atoms. Ti and Fe are suggested to be the best choices among all doped atoms for the anionic Ser and neutral Ser, respectively.

关 键 词：Interaction Density functional theory Anionic serine Neutral serine GRAPHENE Metal-doped graphene 

分 类 号：O4[理学—物理]