Platinum and gold dihydrides in silicon

The structural, electronic and vibrational properties of single substitutional platinum or gold atoms complexed with two hydrogen atoms in silicon are considered on the basis of local density functional theory. The calculated behaviour of these centres is compared with experimental results from infrared absorption and deep-level transient spectroscopy. In contrast with suggestions in the literature, based on hyperfine parameters of electron-paramagnetic resonance, we suggest that such complexes possess direct metal-H bonding