Authors :
Mohammed A. Al-Seady; Sura Ali Hamza
Volume/Issue :
Volume 6 - 2021, Issue 11 - November
Google Scholar :
http://bitly.ws/gu88
Scribd :
https://bit.ly/3EkpuAh
Abstract :
: In present study density function theory (DFT)
was used to computed geometrical, electronic and optical
properties for graphene nano-ribbon in absence and
present gas molecule. Geometrical calculation show that
graphene nano-ribbon has plane surface in absence and
present gas molecule, bond length between C-C is 1.42Å.
Electronic properties show that graphene nano-ribbon
has semiconductor nature according to energy gap value.
Adsorption calculation shows that chemical interaction
occurs in distance near surface and decreased gradually
when gas molecule become far from graphene naboribbon surface. UV-Visible spectrum changed only in
chemical adsorption and this clear in distance 1, 1.5 and
2 between gas molecule and surface.
: In present study density function theory (DFT)
was used to computed geometrical, electronic and optical
properties for graphene nano-ribbon in absence and
present gas molecule. Geometrical calculation show that
graphene nano-ribbon has plane surface in absence and
present gas molecule, bond length between C-C is 1.42Å.
Electronic properties show that graphene nano-ribbon
has semiconductor nature according to energy gap value.
Adsorption calculation shows that chemical interaction
occurs in distance near surface and decreased gradually
when gas molecule become far from graphene naboribbon surface. UV-Visible spectrum changed only in
chemical adsorption and this clear in distance 1, 1.5 and
2 between gas molecule and surface.
