项目名称： 环境影响下碳基纳米材料吸附生物小分子的识别研究

项目编号： No.11504191

项目类型： 青年科学基金项目

立项/批准年度： 2016

项目学科： 数理科学和化学

项目作者： 孟岩

作者单位： 齐鲁工业大学

项目金额： 21万元

中文摘要： 为了探索碳基纳米材料的潜在应用，尤其是在生命过程中的识别机制。本项目针对生物小分子在不同环境条件下吸附于完美及带缺陷的碳基纳米材料表面的物理识别机制问题，以一直以来被广泛关注的碳基材料吸附体系为研究对象，通过量子第一性原理计算，尤其是采用带有色散项的紧束缚密度泛函方法，使得分子间相互作用得到明确体现，在量子水平上计算生物小分子吸附于不同表面的碳基材料的电子特性差异，探索缺陷及酸碱环境对相互作用的影响，从而揭示吸附体系在相互作用下的各种电子特性、现象、过程的物理机制，从根本上解释其作用机理及各种现象产生的原因。本项目的研究成果对生命科学和材料科学等领域具有重要的意义，也为分子传感器的设计提供基础性认识。

中文关键词： 碳基纳米材料；弱相互作用；识别；缺陷；紧束缚密度泛函

英文摘要： To promote possible applications of the carbon based nano-material, in particular the recognition mechanism in life process. In this project, we will focus on the problem of the physical recognition mechanism of biological small molecules adsorbed on the perfect and defect surface of the carbon based nano-material in different environment, take the carbon-based material adsorption system has been more attention, as the research object. Through the first principle of quantum theory calculation, especially the density functional tight binding method with a dispersion term, making the intermolecular interaction had a clear embodiment. Based on the quantum level, we calculate the electronic properties difference of adsorption systems, explore the impact of the defect, acid and alkali environment for the interaction, so as to reveal the various electronic characteristics, phenomenon, physical mechanism of the process, fundamentally explain its mechanism and reasons. The research results of the project have an important meaning for the files such as life science and material science, and also provide fundamental knowledge for designing new molecular sensing devices.

英文关键词： carbon based nano-material;weak interaction;recognition;defects;density functional tight binding