当前位置: X-MOL 学术Front. Mater. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Effects of Hydrogen Passivation on Fullerene-Derived Si30C30 Clusters
Frontiers in Materials ( IF 3.2 ) Pub Date : 2020-08-13 , DOI: 10.3389/fmats.2020.525553
Hussain J. Alathlawi , Noura D. Alkhaldi , Muhammad N. Huda

Silicon carbide (SiC) is a technologically significant material. A recent report on the abundance of C60 fullerenes in interstellar space, along with the presence of SiC precursors, sparked interest in potentially similar SiC nanostructures. C60 fullerene was found experimentally and is an exceptionally stable form of carbon. As Si and C have similar valence electron properties, it has been long envisioned that Si and SiC could also form similar fullerene-type structures. In this paper, Si30C30 fullerene-derived clusters were studied from the first principle, starting from an ideal Si60 fullerene template with various arrangements of silicon and carbon atoms and then relaxing them without any symmetry constraint. Hydrogen passivation was considered as well to model the effect of ligands that may be available during chemical synthesis processes. We have found that, after passivation, the relative stability of different configurations of Si30C30 clusters changed compared to the unpassivated structures, while some structures collapsed. We have also noticed several Si–Si and Si–C double bonds in the unpassivated structures. Upon relaxation, some Si atoms lost their hydrogen, while carbon atoms capture those hydrogen atoms. Finally, we tested the endohedral doping of a transition metal, tungsten atom, to stabilize and magnetize Si30C30. With hydrogen passivation, the magnetic moment on W atom was enhanced. Overall, the effects of passivation on these fullerene structures are not very straightforward.



中文翻译:

氢钝化对富勒烯衍生的Si30C30团簇的影响

碳化硅(SiC)是技术上重要的材料。最近有关星际空间中C 60富勒烯含量的报告以及SiC前驱物的存在引发了人们对潜在相似的SiC纳米结构的兴趣。通过实验发现了C 60富勒烯,它是碳的一种非常稳定的形式。由于Si和C具有相似的价电子性质,长期以来人们一直在设想Si和SiC也可以形成相似的富勒烯型结构。在本文中,从第一个原理出发,从理想的Si 60开始研究了Si 30 C 30富勒烯衍生的团簇具有硅和碳原子的各种排列的富勒烯模板,然后在没有任何对称约束的情况下放松它们。还考虑使用氢钝化来模拟在化学合成过程中可用的配体的作用。我们发现,钝化后,与未钝化的结构相比,Si 30 C 30团簇的不同构型的相对稳定性发生了变化,而某些结构却塌陷了。我们还注意到未钝化结构中的几个Si-Si和Si-C双键。弛豫后,一些硅原子失去了氢原子,而碳原子捕获了这些氢原子。最后,我们测试了过渡金属钨原子的内面掺杂,以稳定和磁化Si 30 C30。通过氢钝化,增强了W原子上的磁矩。总体而言,钝化对这些富勒烯结构的影响不是很直接。

更新日期:2020-09-15
down
wechat
bug