Kumar Vijay, Kawazoe Yoshiyuki
Institute for Materials Research, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Japan.
Phys Rev Lett. 2003 Feb 7;90(5):055502. doi: 10.1103/PhysRevLett.90.055502. Epub 2003 Feb 5.
Ab initio calculations of H interaction on Si12M, Si18M2 (M=Cr, Mo, and W), and Zr@Si(16) fullerene (f) show relatively weak binding of H in agreement with experimental results of H free Si12M and Si18M2 clusters. Adsorption of H enhances sp(3) bonding between the Si atoms, weakens the M-Si cage interactions, and leads to distortions in the cages. Si12CrH12 has 4 mu(B) magnetic moment in contrast to zero for Si12Cr. Removal of the M atom leads to stable empty cages of Si12H12, f-Si16H16, and f-Si20H20 with large highest occupied-lowest unoccupied molecular orbital gaps of 2.5-3.0 eV, making them attractive for optoelectronic applications.
