Abstract

Simulation studies for single atomic lithium in solid hydrogen using the path integral Monte Carlo (PIMC) method with a constant pressure ensemble are reported. The pressure dependencies of the absorption spectra of Li in solid H2 for various trapping sites are extensively investigated at T=5 K and different pressures in the range from 0 to 4.8 GPa. The local structure around the Li atom cannot be rearranged with respect to the presence of pressure. Effects of pressure on the trapping site structures refer only to the decrease in the Li–H2 and H2–H2 separations. The general pressure-induced effects on Li atomic absorption spectra associate with an increase in half-width and a centroid spectral shift (CSS), which experiences a blue shift below a turning pressure (Pt) and a red shift above Pt. For higher symmetrical trapping site structures, the peak splitting of the highly symmetrical triplet absorption pattern is mainly ascribed to the perturbation of the H2 molecules around the Li atom. For lower symmetrical trapping site structures, application of pressure also results in a change in absorption line shape from a low symmetrical triplet feature to a doublet plus singlet pattern, in which the doublet to singlet splitting increases remarkably with the increasing of pressure, while the perturbation of the H2 around the dopant largely determines the peak splitting for the “doublet.” We demonstrate that the pressure provides a powerful means to probe the properties, which cannot be observed at zero pressure.

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