The properties of Pb defects, and their interaction with H at the (111)Si/SiO2 interface, were investigated by using ab initio density functional methods and atomistic cluster models. The calculated hyperfine parameters agreed quantitatively with experiment; thus indicating that the Pb defect was a Si dangling bond on the Si side of the interface. The local minimum energy structures were calculated for one and two H atoms interacting with the Pb defect. From the results, reaction energies were derive for H2 adsorption and H desorption.

Hydrogen and Pb Defects at the (111)Si-SiO2 Interface - an ab initio Cluster Study B.Tuttle: Physical Review B, 1999, 60[4], 2631-7