含有氧杂质Cu单原子链的力学和电子特性

Mechanical and Electronic Properties of Oxygen-incorporated Cu Monatomic Chain

基于第一性原理计算研究了一维Cu线性原子链与氧原子和氧分子的相互作用,给出了包含氧杂质的原子链系统的力学和电子特性.氧原子和氧分子与原子链中的Cu原子间形成稳定的强化学键,所形成的Cu—O键具有离子键特性.在轴向应力拉伸过程中,包含氧杂质原子链的断裂一般发生在远离氧原子或氧分子的Cu—Cu键处,因此,合适的有氧环境会有助于形成稳定的Cu原子链.

Based on the first-principles,the interaction between the oxygen atomic or molecular and the Cu monatomic chain has been calculated and investigated.The mechanical and electronic properties of the oxygen-incorporated Cu atomic chain have been presented.The oxygen atom and oxygen molecule form stable and strong bonds with Cu atoms of the chain,and the Cu—O bonds show some degree of ionic character.Upon elongation along the wire axis,the Cu atomic chain contaminated with oxygen usually breaks from the remote Cu—Cu bond.It is indicated that the Cu atomic chain can be easily formed in the presence of molecular or atomic oxygen.