Title :
Electronic Properties of Pristine and Boron-doped Triangular Graphene
Author :
Liqin, Wang ; Liguang, Wang
Author_Institution :
Sch. of Sci., Jiangnan Univ., Wuxi, China
Abstract :
The electronic properties of pristine and B doped triangular graphene sheets have been investigated by using density functional theory calculations. After doping B atom, most of C-C bonds increase and also increase HOMO-LUMO energy gap. The effects of doping on the Milliken charges and molecular distribution have been studied as well.
Keywords :
bonds (chemical); boron; density functional theory; doping; graphene; sheet materials; C:B; HOMO-LUMO energy gap; Milliken charges; boron-doped triangular graphene; carbon-carbon bond; density functional theory calculations; doping; electronic property; molecular distribution; pristine; Atomic layer deposition; Atomic measurements; Density functional theory; Doping; Electronic mail; Hydrogen; Orbital calculations; Organic materials; Semiconductor process modeling; Sheet materials; DFT; electronic properties; triangular graphene;
Conference_Titel :
Information and Computing (ICIC), 2010 Third International Conference on
Conference_Location :
Wuxi
Print_ISBN :
978-1-4244-7081-5
Electronic_ISBN :
978-1-4244-7082-2
DOI :
10.1109/ICIC.2010.161
