First-Principles Study on Chemical Bonding Characteristics between Cr and Single-Walled Silicon Nanotubes

Abstract

The adsorption energy and structural properties of Cr doped armchair (5, 5) single-walled silicon or Carbon nanotubes are investigated in detail by the first-principles theory. It is found that Cr atom above on hole position is most energetically favorable for SWSiNTs, which means that Cr atom is prone to absorb on Silicon nanotubes than Carbon nanotubes. Structural analyses suggest that Cr adsorption in silicon nanotubes induces the dehybridization of mixed sp2-sp3hybrid orbital and the subsequent formation of sp3-like orbital. That enhances the adsorption energy of silicon nanotubes.