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学科主题: 物理化学
题名: Designing nano-sized graphene: a theoretical view
作者: Ma XF(马秀芳) ;  Li WX(李微雪)
会议名称: 18th International Vacuum Congress
会议日期: 2010-8-23
出版日期: 2010-08-23
会议地点: 中国
通讯作者: 李微雪
部门归属: 五室
主办者: 国际真空科学技术和应用联合会
摘要: The requirements of the quality and properties of epitaxial materials are more and more stringent due to their continuously increasing applications. As a result, atomic-level control and fabrication of nano-structures, and assessment of their stability, is becoming increasingly crucial. Recently, graphene has attracted a great deal of interest due to its unique electronic structure and potential applications [1]. High quality and large area graphene overlayers have been obtained on transition metal (TM) substrates such as Ru [2], Ir [3], Pt [4] et al. Whether nano-graphene could form on transition metal substrates and nano-graphene with desired sizes could be prepared are still open and interesting. This is related to the interplay between carbon-transition metal surfaces and carbon-carbon interaction, thereby contributing to the fundamental understanding of the role of various carbon forms in heterogeneous catalysis [5]. To shed light on this, we employed a systematical density-functional-theory study on the interaction between various-size carbon clusters and late TM surfaces in terms of their structures and energetics. We find that on late TM surfaces considered, formation of the monolayer graphene is thermodynamically favorable and dominated. For adsorbed carbon clusters, we find that independent of TM, the average adsorption energy of carbon clusters is proportional to the ratio of the number of peripheral carbon atoms over the total number of carbon atoms in carbon clusters. During the growth of monolayer graphene via agglomeration of atomic carbon, a metastable carbon cluster forms and the corresponding size depends sensitively on the TM. The underlying physics is analyzed in details and its implication to preparation of the nano-graphene with desired sizes is discussed. Finally, the results are compared with the latest experiments.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114140
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Ma XF,Li WX. Designing nano-sized graphene: a theoretical view[C]. 见:18th International Vacuum Congress. 中国. 2010-8-23.
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