论文标题
三元高估硅通过锂在高压下
Ternary Hypervalent Silicon Hydrides via Lithium at High Pressure
论文作者
论文摘要
在高价值物种中很少被认为是配体，但是，我们发现高压氢化可能稳定富含氢的材料。通过锂掺杂，集中在三元硅氢化物上，我们发现由高压下形成的H配体的高价值硅组成的阴离子。我们的结果揭示了两个新的高价值阴离子：分层 - sih $ _ {5}^{ - } $和三张三角形棱镜sih $ _ {6}^{2 - } $。这些与八面体Sih $ _ {6}^{2 - } $不同。此外，还有其他富含氢的结构li $ _ {3} $ sih $ _ {10} $和li $ _ {2} $ sih $ _ {6+δ} $，可以在高压下稳定。我们的工作为未来对富含氢的材料的研究提供了指示。
Hydrogen is rarely observed as ligand in hypervalent species, however, we find that high-pressure hydrogenation may stabilise hypervalent hydrogen-rich materials. Focussing on ternary silicon hydrides via lithium doping, we find anions composed of hypervalent silicon with H ligands formed under high pressure. Our results reveal two new hypervalent anions: layered-SiH$_{5}^{-}$ and tricapped trigonal prismatic SiH$_{6}^{2-}$. These differ from octahedral SiH$_{6}^{2-}$ described in earlier studies. In addition, there are further hydrogen-rich structures Li$_{3}$SiH$_{10}$ and Li$_{2}$SiH$_{6+δ}$ which may be stabilised at high pressure. Our work provides pointers to future investigations on hydrogen-rich materials.
