Insights into the Growth of (Ultra)nanocrystalline Diamond by Combined Molecular Dynamics and Monte Carlo Simulations
Insights into the Growth of (Ultra)nanocrystalline Diamond by Combined Molecular Dynamics and Monte Carlo Simulations
复制标题
通过结合分子动力学和蒙特卡罗模拟深入了解（超）纳米晶金刚石的生长
DOI：
10.1021/cg100063c
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发表时间：
2010
影响因子：
3.8
通讯作者：
A. Bogaerts
中科院分区：
文献类型：
--
作者：
M. Eckert;E. Neyts;A. Bogaerts
在本文中，我们提出了平面金刚石 (100)2 上碳氢化合物的组合分子动力学-Metropolis Monte Carlo (MD-MMC) 模拟结果！ 1 和 (111)1 ! 1表面。所研究的物种被认为是（超）纳米晶金刚石（（U）NCD）生长最重要的生长物种。当将 MMC 算法应用于单自由基位点上的卡住物质时，仅 CH2 可见键合变化。 MMC 模拟提出的键断裂和形成顺序模拟了金刚石标准生长模型中提出的将 CH2 插入表面二聚体的过程。对于连接到两个相邻自由基（“双自由基”）位点的碳氢化合物，MMC 模拟会导致键合结构发生显着变化。对于UNCD，C3 和C3H2、C3 和C4H2（在金刚石(100)2 ! 1 处）以及C 和C2H2（在金刚石(111)1 !1 处）的组合在成核新晶体层方面是最成功的。对于 NCD，以下组合追求最佳的金刚石结构：C2H2 和 C3H2（在金刚石（100）2 ! 1 处）以及 CH2 和 C2H2（在金刚石（111）1 ! 1 处）。烃类在两个金刚石表面的不同行为与金刚石表面的不同空间位阻有关。
In this paper, we present the results of combined molecular dynamics-Metropolis Monte Carlo (MD-MMC) simulationsofhydrocarbonspeciesatflatdiamond(100)2 ! 1and(111)1 ! 1surfaces.Theinvestigatedspeciesareconsideredto be the most important growth species for (ultra)nanocrystalline diamond ((U)NCD) growth. When applying the MMC algorithm to stuck species at monoradical sites, bonding changes are only seen for CH2. The sequence of the bond breaking and formationasputforwardbytheMMCsimulationsmimicstheinsertionofCH2intoasurfacedimerasproposedinthestandard growth model of diamond. For hydrocarbon species attached to two adjacent radical ("biradical") sites, the MMC simulations give rise to significant changes in the bonding structure. For UNCD, the combinations of C3 and C3H2, and C3 and C4H2 (at diamond (100)2 ! 1) and C and C2H2 (at diamond (111)1 ! 1) are the most successful in nucleating new crystal layers. For NCD,thefollowingcombinationspursuethediamondstructurethebest:C2H2andC3H2(atdiamond(100)2 ! 1)andCH2and C2H2(atdiamond(111)1 ! 1).Thedifferentbehaviorsofthehydrocarbonspeciesatthetwodiamondsurfacesarerelatedtothe different sterical hindrances at the diamond surfaces.