What silicon nanocluster is most likely formed in etching experiments? Theoretical DFT study.
Density functional calculations at the B3LYP/6-31G* level were performed for Si nanoclusters of ca. 1 nm in size. The structural, energetic, electronic as well as the estimated absorption spectra by the time-dependent DFT (TDDFT) calculations using varied functionals and basis sets for the representative cluster models are all in favor of the formation of most probable Si35H36 nanocluster in recent electrochemical etching experiments. The nanostructure has a complete H-termination at the borderline regions and lacks from the presence of any defects like surface Si-Si dimer units formed via self-healing of dangling Si-Si bonds or from any relatively short H...H contacts.
Zhanpeisov
Nurbosyn U
NU
Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.
Fukumura
Hiroshi
H