Hydrogen adsorption on the InP (001)-(2 x 1) reconstruction was characterized by vibrational spectroscopy and ab initio calculations with density functional theory. The (2 x 1) surface was covered with a complete layer of P dimers. The clean and H-terminated dimers were modeled by In5P4Hx clusters with the proper number of covalent and dative bonds to accurately represent the surface of interest. The optimized molecular cluster of the unreacted dimer revealed that it has one filled and one partially filled dangling bond. Hydrogen atoms attack the P-P dimers forming terminal and coupled P-H bonds, and the predicted vibrational frequencies of these species were in excellent agreement with the infra-red spectra. All the observed vibrational modes could be assigned to species containing one, two, and three H bonds (i.e., PH, HP-PH, and PH + PH2) per surface dimer.

Hydrogen Adsorption on Phosphorus-Rich (2x1) Indium Phosphide (001). Q.Fu, E.Negro, G.Chen, D.C.Law, C.H.Li, R.F.Hicks, K.Raghavachari: Physical Review B, 2002, 65[7], 075318 (6pp)