Covalency of Valence Electrons in Liquid Silicon: A Direct X-ray Compton Scattering Measurement

我们用静电悬浮装置测量了液态硅的康普顿分布，发现康普顿分布与固体硅的康普顿分布基本相同。尽管它具有金属性质，但得到的康普顿分布与价电子密度相同的相互作用自由电子气的分布有很大不同。用CAR-Parrinello分子动力学模拟对液态硅的康普顿分布进行了分析，结果表明液态硅中存在共价键，这一点已被第一性原理分子动力学模拟所预言。

We have measured a Compton profile of liquid silicon with an electrostatic levitator and found that the Compton profile is much the same as that of solid silicon. Despite its metallic nature, the obtained Compton profile is largely different from that of an interacting free-electron gas with the same valence-electron density. Analysis of the Compton profile of liquid Si using Car-Parrinello Molecular Dynamics simulation shows the existence of covalent bonds in liquid silicon, which has been predicted by first-principles molecular dynamics simulation.