Hydrogen molecule trapped in silicon crystal

Hydrogen molecule has been observed in the hydrogen-atom-treated silicon crystal using Raman spectroscopy. Trapping site and the vibrational frequency of H2 in the silicon crystal have been studied with theoretical calculations. The ab initio molecular orbital theory and the density-functional-theory calculations have been performed with a Si10H16 cluster model. The calculations show that the trapping site of H2 in the silicon crystal is the tetrahedral interstitial site and the calculated vibrational frequency agrees reasonably with the experiment. q1998 Elsevier Science B.V. All rights reserved