FIRST PRINCIPLES CALCULATION OF PREPAIRING MECHANISM FOR H-2 DESORPTION FROM SI(100)-2X1

摘要

Density functional calculations show that H-2 desorption from Si(100)-2X1 via a ''prepaired'' state is consistent with energetic and dynamic measurements. The corresponding adsorption process is discussed and comparisons are made to earlier theoretical studies. (C) 1995 American Institute of Physics. [References: 49]