Title :
Theoretical study on the peanut-shaped dimers and nanotubes consisted of C50 cages
Author :
Bai, Hongcun ; Huang, Yuanhe
Author_Institution :
Coll. of Chem., Beijing Normal Univ., Beijing, China
Abstract :
The structures and electronic properties of the peanut-shaped dimers and the nanotubes consisted of C50 cages are investigated using the ab initio self-consistent field molecular and crystal orbital calculations. It is found that the peanut-shaped dimers have lower energy than the dumbbell-shaped dimers. The nanotubes are semiconductors according to the calculated band structures.
Keywords :
SCF calculations; ab initio calculations; band structure; fullerenes; semiconductor nanotubes; C50; ab initio self-consistent field molecular calculation; band structures; cages; crystal orbital calculation; dumbbell-shaped dimers; electronic properties; nanotubes; peanut-shaped dimers; Bonding; Carbon nanotubes; Chemistry; Computational modeling; Electrons; Nanoscale devices; Orbital calculations; Organic materials; Skeleton; Stability;
Conference_Titel :
Nanoelectronics Conference (INEC), 2010 3rd International
Conference_Location :
Hong Kong
Print_ISBN :
978-1-4244-3543-2
Electronic_ISBN :
978-1-4244-3544-9
DOI :
10.1109/INEC.2010.5424767
