文献类型：期刊文献

英文题名：QM/MD studies on graphene growth from small islands on the Ni (111) surface

作者：Jiao, Menggai[1,3];Song, Wei[2];Qian, Hu-Jun[4];Wang, Ying[1];Wu, Zhijian[1];Irle, Stephan[5,6];Morokuma, Keiji[7]

第一作者：Jiao, Menggai

通讯作者：Wang, Y[1];Wu, ZJ[1]

机构：[1]Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China;[2]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China;[3]Univ Chinese Acad Sci, Beijing 100049, Peoples R China;[4]Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China;[5]Nagoya Univ, Inst Transformat Biomol WPI ITbM, Grad Sch Sci, Nagoya, Aichi 4648602, Japan;[6]Nagoya Univ, Dept Chem, Grad Sch Sci, Nagoya, Aichi 4648602, Japan;[7]Kyoto Univ, Fukui Inst Fundamental Chem, Kyoto 6068103, Japan

第一机构：Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China

通讯机构：[1]corresponding author), Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Peoples R China.

年份：2016

卷号：8

期号：5

起止页码：3067-3074

外文期刊名：NANOSCALE

收录：;EI(收录号：20160601902664);Scopus(收录号：2-s2.0-84956853495);WOS:【SCI-EXPANDED(收录号:WOS:000369591400067)】；

基金：The authors thank the National Natural Science Foundation of China for financial support (Grant No. 21203174, 21503210) and the Natural Science Foundation of Jilin Province (No. 20130522141JH, 20150101012JC). We are grateful to the Computing Center of Jilin Province and the Performance Computing Center of Jilin University for essential support. We also acknowledge the financial support from the Department of Science and Technology of Sichuan Province.

语种：英文

外文关键词：Atoms - Chemical bonds - Coalescence - Crystallization - Diffusion barriers - Fruits - Graphene - Nickel - Nucleation - Precipitation (chemical) - Quantum chemistry

摘要：Quantum chemical molecular dynamics simulations of graphene growth from small island precursors in different carbon nucleation densities on the Ni(111) surface at high temperatures have been conducted. The results indicate that small islands are not static, i.e. lateral diffusion and vertical fluctuation are frequently observed. In the case of low carbon nucleation density, carbon atoms or small carbon patches diffuse and attach to the edge of the nuclei to expand the size of the growing carbon network. The growth of graphene precursors is accompanied by the corresponding changes in the bonding of nickel atoms with the precipitation of subsurface carbon atoms. This is because the carbon-carbon interaction is stronger than the nickel-carbon interaction. In the case of high carbon nucleation densities, the dominant ripening mechanism depends on different growth stages. In the initial stage, the coalescence of carbon islands takes place via the Smoluchowski ripening mechanism. In the later stage the Smoluchowski ripening process is damped owing to the higher diffusion barrier of larger clusters and the restriction of movement by self-assembled nickel step edges. The cross-linking mechanism eventually takes over by the coalescence of extended polyyne chains between graphene islands. In either case, the Ostwald ripening process is not found in our molecular dynamics simulations due to the stability of carbon-carbon bonds within the islands. These investigations should be instructive to the control of graphene growth in experiments.