School of Chemistry, Indian Institute of Science Education and Research Thiruvananthapuram, CET Campus, Thiruvananthapuram-695016, Kerala, India.
Phys Chem Chem Phys. 2011 Apr 28;13(16):7304-11. doi: 10.1039/c0cp02580a. Epub 2011 Feb 28.
Structures and electronic properties of clusters of an all-Si analogue of graphene, silicene, have been studied through quantum chemical calculations. The structures of the six-membered rings show interesting chair like puckering, which for large sheet-like clusters form ordered ripples. Binding energies, HOMO-LUMO gaps and polarizabilities for the silicene clusters show interesting monotonic trends analogous to polyacenes. Stacking of two silicene layers leads to the formation of closed 3D clusters with high symmetry and strong Si-Si bonds. The heat of hydrogenation of silicene to form silicanes is overwhelmingly exothermic and leads to the opening up of the HOMO-LUMO gaps. Thus, analogous to graphanes, silicanes are predicted to be interesting materials for hydrogen storage and for their band engineering properties.
通过量子化学计算研究了类石墨烯全硅结构——硅烯的团簇的结构和电子性质。六元环的结构呈现出有趣的类似椅子的外凸弯曲，对于大的片状团簇，这些结构形成有序的波纹。硅烯团簇的结合能、最高占据轨道和最低未占据轨道能隙以及极化率呈现出与多并苯类似的有趣的单调趋势。两层硅烯的堆叠导致形成具有高对称性和强 Si-Si 键的封闭 3D 团簇。硅烯氢化形成硅烷的放热量大得惊人，导致 HOMO-LUMO 能隙打开。因此，类似于石墨烷，硅烷被预测为用于储氢和能带工程性质的有趣材料。
