摘要
运用从头算分子动力学模拟的方法,模拟研究了气-液-固(VLS)生长机制下碳化硅纳米线(SiC NWs)在镍催化剂表面最初生长阶段的微观生长机理。结果表明:活性碳原子在镍催化剂表面上各位置的吸附能均大于活性硅原子,所以碳原子优先吸附在镍催化剂表面;随后,由于活性硅原子在已吸附在镍催化剂表面的碳原子上的吸附能要大于活性碳原子在其上的吸附能,使得活性硅原子优先吸附在碳原子上,形成活性碳原子与活性硅原子交替吸附生长的模式。
In this work,we employ the ab initio Molecular Dynamics Simulation method to simulate and study the nitial microcosmic growth pattern of SiC nanowire on the surface of nickel(Ni)catalyst based on the vapor-liquid-solid(VLS)growth mechanism.The results shows that the adsorption energy of active carbon(C)atom is greater than active silicon(Si)atom on each location of the surface of Ni catalyst.As a result,the carbon atoms adsorb preferentially on the surface of Ni catalyst and form an atomic layer.Along with the growth process continuously,the adsorption energy of active Si atom is larger than the active C atom,therefore the active Si atom adsorb preferentially on the C atomic layer and form the pattern of alternate growth for the active C atom and the active Si atom.
作者
翟美欣
李镇江
ZHAI Meixin LI Zhenjiang(College of Chinesisch Deutsche Technische Fakultat, College of Eleetromechanical Engineering, Key Laboratory of Polymer Material Advanced Manufactorings Technology of Shandong Provincial Qingdao University of Science and Technology, Qingdao 266061, China)
出处
《青岛科技大学学报(自然科学版)》
CAS
2017年第5期71-75,共5页
Journal of Qingdao University of Science and Technology:Natural Science Edition
基金
国家自然科学基金项目(51572137
51502149
51272117
51172115)
山东省自然科学基金项目(ZR2015PE003
ZR2011EMZ001
ZR2013EMQ006)
山东省自然科学杰出青年基金项目(BS2013CL040)
山东省科技攻关项目基金项目(2012GGX10218)