By means of first-principles density functional theory(DFT) calculations and molecular dynamics(MD) simulations,a series of coronal multi-walled silicon nanotubes(MWSiNTs) without or with hydrogen terminations are systematically identified.Notably,coronal MWSiNTs,where the interaction between the walls is preferable through covalent bonds rather than weak interaction,show better stability than CNT-like SiNTs. Moreover,they exhibit good elasticity with small Young’s modulus.The investigation of the electronic structure demonstrates that they present metallic characteristics,which is in striking contrast to bulk silicon.Thus,the MWSiNTs may find important applications in electronic devices.
Yuanshuai ZhuZhibei QuGuilin ZhuangWulin ChenJianguo Wang
