Order, disorder, and quasiorder in the hydrogen-bond networks of diamond-NH2 surfaces

The structures of the ordered diamond(100)-2x1-2NH(2), disordered diamond(1 10)-1x1-2NH(2), and quasiordered diamond(111)-1x1-NH2 surfaces were calcula ted using molecular mechanics and density functional approaches. The surfac e infrared spectra were simulated using force field molecular dynamics and compared to experimental observations. Hydrogen bonding was found to play a significant role in the structures and spectroscopic properties of these s urfaces. (C) 2001 American Institute of Physics.