HYDROGEN MOLECULE TRAPPED IN SILICON CRYSTAL

Hydrogen molecule has been observed in the hydrogen-atom-treated silic on crystal using Raman spectroscopy. Trapping site and the vibrational frequency of H-2 in the silicon crystal have been studied with theore tical calculations. The ab initio molecular orbital theory and the den sity-functional-theory calculations have been performed with a Si10H16 cluster model. The calculations show that the trapping site of H-2 in the silicon crystal is the tetrahedral interstitial site and the calc ulated vibrational frequency agrees reasonably with the experiment. (C ) 1998 Elsevier Science B.V. All rights reserved.