Geometric and electronic structures of metal (M)-doped silicon clusters (M=Ti, Hf, Mo and W)

Abstract

We have studied geometric and electronic structures of metal (M) atom doped silicon (Si) clusters, MSi n (M=Ti, Hf, Mo and W), using mass spectrometry, a chemical-probe method and photoelectron spectroscopy. In the mass spectra for all of the mixed cluster anions, MSi n −, both MSi 15 − and MSi 16 − were abundantly produced compared to neighbors. Together with the result of the adsorption reactivity and photoelectron spectroscopy, it has been revealed that one metal atom can be encapsulated inside a Si n cage at n⩾15.