Journal
MOLECULAR PHYSICS
Volume 111, Issue 21, Pages 3320-3326Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.783720
Keywords
sensor; doping; graphene; DFT; theoretical study
Ask authors/readers for more resources
In order to find a novel sensor, reactivity and sensitivity of the intrinsic, Al- and Si-doped BC3 graphene-like sheets to an acetone molecule were investigated by using B3LYP and B97X-D density functional calculations. Adsorption of acetone on the intrinsic, Al- and Si-doped BC3 sheets releases energies of about 7.2, 36.5 and 24.8 kcal/mol, respectively, using B97X-D. The Si-doped sheet presents high sensitivity to acetone compared with the intrinsic and Al-doped sheets indicated by the calculated geometrical structures and electronic properties for these systems. The HOMO/LUMO energy gap of Si-doped BC3 sheet is significantly decreased from 2.20 to 1.65eV (B3LYP), which would result in electrical conductance increment. Thus, Si-doped sheet are expected to be a potential candidate for detecting the presence of acetone.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available