A density functional theory study of the one-dimensional alane.
The AlH(1-6), Al(2)H(1-7), Al(3)H(1-9), Al(m)H(3m) (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 AlH(3), 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.
Cui
Yan-Hong
YH
College of Chemical Engineering and Materials Science, State Key Laboratory Breeding Base of Green Chemical Synthesis Technology, Zhejiang University of Technology, Hangzhou, People's Republic of China.
Wang
Jian-Guo
JG
Xu
W
W
D017607:Aluminum Compounds / Q000737:chemistry*; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size
D017607:Aluminum Compounds; D006859:Hydrogen