科研之友
微信
新浪微博
Facebook
分享链接
摘要
Under tensile deformation at 0K, gold nanowires progressively thin through a series of metastable ordered structures down to a single atom chain. The conductances of these one-, two- or three-dimensional evolving self-ordered atomic structures are examined and used as test cases to explore several critical factors that must be considered when performing such calculations. These factors include the level of theory (tight binding, density functional theory, choice of basis set), the electrode geometry, and finally, the correspondence between conductance properties and the electronic band structure. Several example cases are explored.
- 出版日期2011-10
