石墨烯表面金属纳米材料生长形貌以及生长机制的探索

项目名称： 石墨烯表面金属纳米材料生长形貌以及生长机制的探索

项目编号： No.11204013

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 刘晓洁

作者单位： 北京计算科学研究中心

项目金额： 25万元

中文摘要： 石墨烯不仅具有独特的电子结构和新颖的力学特征，还可通过吸附或掺杂原子来对其电子结构和性质进行修饰及调控，因而在纳米器件、表面催化、磁性存储、自旋过滤等方面具有广泛的应用。本项目拟利用第一性原理计算和动力学蒙特卡罗模拟，对金属纳米微粒在石墨烯及缺陷石墨烯表面的吸附行为进行理论模拟研究。重点研究内容为：首先对金属纳米微粒吸附进行研究，确定金属纳米微粒与石墨烯之间的成键作用和微观成键本质；其次对金属原子间相互作用进行分类，揭示相互作用的特征及产生根源；最后利用动力学蒙特卡罗模拟对不同类型金属在石墨烯表面生长形貌的演化过程进行探索，分析不同类型金属生长形貌差异的本质区别。同时结合实验，建立金属生长形貌和以石墨烯为碳质的金属纳米材料性质之间的关联。本项目的理论模拟研究可为实验上合成和改进具有新颖性能的石墨烯表面金属纳米材料提供可靠的理论指导，具有重要的科学意义和实用价值。

中文关键词： 石墨烯；吸附；相互作用；生长形貌；吸附性质

英文摘要： The discovery of graphene offers a prototype model for studying the nature of two-dimensional systems at the electronic and atomic levels and provides a fertile ground for applications. In addition to the fascinating intrinsic electronic and mechanical properties exhibited by pure graphene, the structure and properties of graphene can also be controlled and modified by adsorption and doping atoms and molecules on graphene layer. The materials based on graphene can broaden the range of applications from nanoscale devices, catalysis, spintronics, to nanomagnetic devices etc. This project based on metals on graphene, will be mainly focus on the further studies of metals adsorption on graphene, interaction between adatoms, and growth morphology etc, by using first-principles calculations and Kinetic Monte Carlo (KMC) simulations. The purpose of this proposal is to investigate the interaction between metals and graphene, and to explore the nature of bonding, by analysis of adsorption energetics, properties, and thermal stabilities for metals nano-materials on graphene. On the other hand, this work scheme is aiming at revealing the characters and origins of different interactions as well as studying the correlation between adsorption properties and growth morphology by first-principles calculations and Kinetic Monte C

英文关键词： Graphene；Adsorption；Interaction；Growth Morphology；Adsorption Properties