Journal of Composites Science,
Journal Year:
2023,
Volume and Issue:
7(12), P. 490 - 490
Published: Nov. 27, 2023
In
this
paper,
we
conducted
molecular
dynamics
simulations
to
investigate
the
mechanical
properties
of
double-layer
and
monolayer
irida
graphene
(IG)
structures
influence
cracks
on
them.
IG,
a
new
two-dimensional
material
comprising
fused
rings
3-6-8
carbon
atoms,
exhibits
exceptional
electrical
thermal
conductivity,
alongside
robust
structural
stability.
We
found
fracture
stress
structure
sheet
exceeds
that
solely
graphene.
Additionally,
bilayer
significantly
surpasses
performed
crack
analysis
in
both
IG
observed
perpendicular
aligned
with
tensile
direction
result
decreased
as
length
increases.
Moreover,
larger
angles
relation
lead
reduced
stress.
Across
all
structures,
75°
demonstrated
lowest
strain.
These
results
offer
valuable
implications
for
utilizing
development
advanced
nanoscale
electronic
devices.
Langmuir,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 22, 2025
Penta-octagraphene
(POG)
is
a
newly
suggested
two-dimensional
carbon
allotrope
recognized
for
its
distinct
configuration
and
fascinating
electronic
characteristics.
This
work
presents
new
inorganic
counterpart
of
POG,
named
POG-B4C2N3,
designed
through
density
functional
theory
(DFT)
calculations.
structure
exhibits
direct
band
gap
transition
at
the
X-point,
measured
0.32/0.86
eV
with
PBE/HSE
functionals.
Mechanical
properties
were
comprehensively
assessed,
showcasing
Young's
modulus
(Ymax/Ymin
=
157.12/100.84
N/m)
shear
(Gmax/Gmin
83.03/38.09
N/m),
alongside
Poisson's
ratio
(νmax/νmin
0.58/-0.09),
indicating
that
POG-B4C2N3
an
auxetic
material.
Additionally,
Li
decoration
on
this
monolayer
was
studied
to
investigate
potential
enhance
hydrogen
storage
physisorption.
The
Li@POG-B4C2N3
system
shows
robust
physisorption
(adsorption
energies
ranging
from
−0.35
−0.19
eV),
high
capacity
(8.35
wt
%),
effective
desorption
dynamics,
positioning
novel
material
as
promising
platform
reversible
storage.
