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Interactions of Anionic and Neutral Serine with Pure and Metal-doped Graphene Studied by Density Functional Theory
Qun Wang,Meng-hao Wang,Ke-feng Wang,Yong-chi Zhao,Wei-li Wang,Li-ping Zhang
Author NameAffiliationE-mail
Qun Wang 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  
Meng-hao Wang Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China  
Ke-feng Wang National Engineering Research Center for Biomaterials, Sichuan University, Chengdu 610065, China fencal@163.com 
Yong-chi Zhao Collage of Mathematics and Compute Science, Mianyang Normal University, Mianyang 621006, China  
Wei-li Wang College of Life Science and Biotechnology, Mianyang Normal University, Mianyang 621006, China  
Li-ping Zhang College of Life Science and Biotechnology, Mianyang Normal University, Mianyang 621006, China  
Abstract:
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.
Key words:  Interaction  Density functional theory  Anionic serine  Neutral serine  Graphene  Metal-doped graphene
FundProject: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).
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
王群,王蒙豪,王科锋,赵永驰,王位丽,张利萍
摘要:
用密度泛函理论研究了阴性及中性丝氨酸在纯的金属掺杂石墨烯(G)表面相互作用. 两种类型丝氨酸在纯的石墨烯表面形成COOH…π,-COO-π和-OH…π键都表现为弱的非共价相互作用. 在金属掺杂石墨烯表面,形成的强烈的metal-O和O-metal-O 键,共价相互作用占主导地位. 通过吸附能、态密度、马利肯电荷密度和差分电荷密度分析发现掺杂铁、铬、锰、铝或钛均能提高石墨烯的吸附能力. 阴性丝氨酸与中性丝氨酸相比在各种石墨烯表面相互作用强度较大. 引入合适的掺杂原子进入石墨烯为合理化设计及开发两种丝氨酸的石墨烯传感器提供有用的理论基础,钛和铁对于阴性或中性丝氨酸来说分别是最好的选择.
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
DOI:10.1063/1674-0068/29/cjcp1512250
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