科研之友
微信
新浪微博
Facebook
分享链接
摘要
The AlH1-6, Al2H1-7, Al3H1-9, AlmH3m (m = 4-10), and the periodic helical structure of the one-dimensional (1D) alane are studied by means of density functional theory calculations. The helical isolated structure is more stable than those in the corresponding cyclic and other geometries. A new periodic 1D helical alane structure is predicted for the first time. The stability of this periodic 1D helical alane structure has been confirmed by its large average binding energy based on AlH3, large energy gap of highest occupied molecular orbital and lowest unoccupied molecular orbital, and the typically double helical pi-orbital which parallels its bone structure.
