617 Al及びAlBナノワイヤーに関する理論的研究(G01-2 計算力学(2)破壊力学・材料解析,21世紀地球環境革命の機械工学:人・マイクロナノ・エネルギー・環境)
詳細
We studied Al and AlB nanowires as hydrogen storage materials based on density functional theory. In this work, we focused on the electronic structure of models for these nanowires. AlB nanowire models are compared with an Al nanowire model in terms of band structures and electron density. The band structure of AlB nanowire is semi-conductive, and that of Al nanowire is metallic. In addition, the electron density of the highest occupied band in AlB nanowire is localized on the B atoms, but in the case of Al nanowire, the electron density is not localized on specific atoms. These results revealed that AlB nanowires do not have the conductivity and the Al nanowire has it.
