| 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 |
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| 引用本文： | 王群,王蒙豪,王科锋,赵永驰,王位丽,张利萍.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[J].化学物理学报,2016,29(4):437-444. |
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| 作者姓名： | 王群 王蒙豪 王科锋 赵永驰 王位丽 张利萍 |
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| 作者单位： | 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,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 610031,四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,绵阳师范学院生命科学与技术学院, 绵阳 621006,绵阳师范学院生命科学与技术学院, 绵阳 621006 |
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| 基金项目： | This work is supported by the Education Department Program of Sichuan Province (No.16ZB0313), Teaching Reform Program of Mianyang Normal University (No.Mnu-JY1512), and the Students Scientific Research Program of Mianyang Normal University (No.XSKY15047 and No.XSKY15048), and the National High-Tech R&D Program (No.2015AA034202). |
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| 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 metaldoped 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, Al, 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.
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| 关 键 词： | 相互作用 密度泛函理论 阴性丝氨酸 中性丝氨酸 石墨烯 金属掺杂石墨烯 |
| 收稿时间： | 2015/12/7 0:00:00 |
| 修稿时间： | 2016/4/27 0:00:00 |
Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory |
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| Qun Wang,Meng-hao Wang,Ke-feng Wang,Yong-chi Zhao,Wei-li Wang and Li-ping Zhang.Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory[J].Chinese Journal of Chemical Physics,2016,29(4):437-444. |
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| Authors: | Qun Wang Meng-hao Wang Ke-feng Wang Yong-chi Zhao Wei-li Wang and Li-ping Zhang |
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| Institution: | Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China;College of Life Science and Biotechnology, Mianyang Normal University, Mianyang 621006, China,Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China,National Engineering Research Center for Biomaterials, Sichuan University, Chengdu 610065, China,Collage of Mathematics and Compute Science, Mianyang Normal University, Mianyang 621006, China,College of Life Science and Biotechnology, Mianyang Normal University, Mianyang 621006, China and College of Life Science and Biotechnology, Mianyang Normal University, Mianyang 621006, China |
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| Abstract: | |
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| Keywords: | Interaction Density functional theory Anionic serine Neutral serine Graphene Metal-doped graphene |
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