Q.R. Huang, Ho-Cheol Kim, et al.
Macromolecules
The existing discrepancy between theoretical models and experimental results for hydrogen-donor complexes in crystalline silicon is resolved using first-principles pseudopotential-density-functional calculations for the hydrogen-phosphorus pair. In the configuration which is the global energy minimum, H is located on the extension of a P-Si bond on the Si side, with the Si-H pair relaxing away from P by 0.6 A, leaving the P atom threefold coordinated. The calculated stretching and wagging vibrational frequencies associated with this configuration are in accord with experiment. © 1990 The American Physical Society.
Q.R. Huang, Ho-Cheol Kim, et al.
Macromolecules
Shu-Jen Han, Dharmendar Reddy, et al.
ACS Nano
S.F. Fan, W.B. Yun, et al.
Proceedings of SPIE 1989
A. Ney, R. Rajaram, et al.
Journal of Magnetism and Magnetic Materials