Phys. Rev. Lett. 88, 097401 (2002) [4 pages]Surface Chemistry of Silicon NanoclustersReceived 17 September 2001; published 13 February 2002 We employ density functional and quantum Monte Carlo calculations to show that significant changes occur in the gap of fully hydrogenated nanoclusters when the surface contains passivants other than hydrogen, in particular atomic oxygen. In the case of oxygen, the gap reduction computed as a function of the nanocluster size provides a consistent interpretation of several recent experiments. Furthermore, we predict that other double bonded groups also significantly affect the optical gap, while single bonded groups have a minimal influence. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.88.097401
DOI:
10.1103/PhysRevLett.88.097401
PACS:
78.67.Bf, 73.22.-f, 78.55.-m
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