States of silicon nanoclusters containing carbon impurities

The structural and electronic states of defective complexes in the Si 29 cluster with participation carbon hydrogen atoms were determined by method non-conventional strong binding (MNSB) combination molecular dynamics. It is shown that silicon clusters form a bridge bond two localized hexagonal position at center cell, forming defect : C i type. introduction into results formation -H-Si complex decrease energy defect. Based on calculations, it was found presence leads to gives shallow levels band gap nano-silicon, carbon-hydrogen hydrogenated cluster, depending charge state complex. Moreover this exhibits both deep levels. Keywords: MD MNSB methods, nano-clusters, defects, ab initio atoms, spatial structure,