The Journal of Physical Chemistry A,
Journal Year:
2024,
Volume and Issue:
128(44), P. 9559 - 9571
Published: Oct. 24, 2024
We
studied
the
hydroboration
of
C70
fullerene
using
both
B3LYP-D3(BJ)/6-311G(d,p)
and
M06-2X-D3/6-311G(d,p)
levels
theory,
incorporating
empirical
dispersion
interaction,
Fukui
index
calculations.
Potential
energy
surfaces
(PESs)
Gibbs
free
(GFESs)
were
calculated
for
pathways
from
four
BH3
adducts
(located
at
AB,
CC,
D,
E
sites)
on
to
eight
products
formed
by
1,2-addition
across
[6,6]-ring
fused
bonds
(AB,
DE,
EE)
two
[5,6]-ring
(AA
DD).
These
are
two-step
consecutive
reactions.
denoted
positions
cage
as
A
through
E,
pole
equator,
based
D5h
symmetry
fullerene.
In
first
step
reaction,
product
ratios
adduct
intermediates
should
be
primary
intermediate
BH3(D),
secondary
BH3(AB),
tertiary
BH3(CC),
minor
BH3(E),
indices.
addition,
in
second
transition
states
(TSs)
isomers,
namely,
BH2(A)H
(B)
BH2(E)H
(E),
obtained
QST2
method.
The
reaction
coordinates
showed
exothermic
reactions
all
except
EE
bond.
also
confirmed
frequency
calculations
intrinsic
coordinate
(IRC)
analyses.
PESs
GFESs
suggest
spontaneous
processes
which
its
isomer
BH2(B)H
(A),
is
BH2(C)H
(C),
BH2(D)H
(D),
intermediates.
Therefore,
C70,
we
could
predict
design
site
selectivity
controlling
barrier
state
reaction.
This
implies
that
selectively
synthesize
mainly
(A)
isomers
AB-[6,6]-ring
bond
BH2(D)H(D)
DD-[5,6]-ring
Also,
formation
rate
constants
can
well
simulate
experimental
ratio
C70H2
hydrolysis
BH2(A)H(B),
BH2(B)H(A),
BH2(C)H(C)
room
temperature.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(15), P. 3482 - 3482
Published: July 25, 2024
Nanoparticles
are
structures
that
possess
unique
properties
with
high
surface
area-to-volume
ratio.
Their
small
size,
up
to
100
nm,
and
potential
for
modifications
have
enabled
their
use
in
a
wide
range
of
applications.
Various
factors
influence
the
applications
NPs,
including
synthesis
method
physical
attributes
such
as
size
shape.
Additionally,
materials
used
NPs
primary
determinants
application.
Based
on
chosen
material,
generally
classified
into
three
categories:
organic,
inorganic,
carbon-based.
These
categories
include
variety
materials,
proteins,
polymers,
metal
ions,
lipids
derivatives,
magnetic
minerals,
so
on.
Each
material
possesses
activity
application
NPs.
Consequently,
certain
typically
particular
areas
because
they
higher
efficiency
along
tenable
toxicity.
Therefore,
classification
base
NP
hold
significant
importance
both
research
In
this
paper,
we
discuss
these
classifications,
exemplify
most
major
categorize
them
according
preferred
area
This
review
provides
an
overall
application,
ECS Journal of Solid State Science and Technology,
Journal Year:
2024,
Volume and Issue:
13(5), P. 051002 - 051002
Published: April 24, 2024
The
current
investigation
employs
Monte
Carlo
simulations
to
explore
the
magnetic
features
of
a
Fullerene-dimer-like
nanostructure
(
C
60
)
2
characterized
by
spin
σ−
1.
It
explores
how
coupling
interaction
J
σ
,
biquadratic
parameter
K
external
H
and
crystal
D
fields
influence
thermal
nanostructure,
particularly
blocking
temperature
T
B
).
results
also
highlight
dependence
hysteresis
cycles
coercive
field
Hc
on
values
with
significant
variations
at
lower
temperatures.
findings
indicate
distinctive
behavior
potentially
useful
in
various
technological
applications.
Hybrid Advances,
Journal Year:
2024,
Volume and Issue:
6, P. 100233 - 100233
Published: June 26, 2024
This
state-of-the
art
review
is
designed
to
state
the
competence
of
fullerene
nanostructures
in
optoelectronic
devices.
Fullerene
molecules
own
valuable
structural,
electronic,
optical,
electrical,
and
physical
properties
be
employed
optoelectronics
device
sector.
Especially,
modification
nanocomposite
formation
led
high
performance
light
emitting
diodes,
optical
sensors,
photovoltaics
systems.
Combination
conjugated
polymers/molecules
with
has
found
further
enhance
efficacy
towards
these
In
form,
have
been
known
develop
conjugation
conducting
polymers
for
better
charge,
hole,
or
electron
transference
leading
assistances.
Consequently,
like
poly(3-hexylthiophene),
poly(3,4-ethylenedioxythiophene),
poly(3-hexylthiophene-2,5-diyl),
polystyrene
sulfonate,
polycyclopenta-dithiophene-benzothiadiazole,
poly(2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylenevinylene),
4,4′-bis[(p-trichlorosilylpropylphenyl)phenylamino]
biphenyl,
etc.
reinforced
utilized.
Polymers
grafted
fullerenes
such
as
[6,6]-phenyl
C61-butyric
acid
methyl
ester
[6,6]-phenyl-C61-butyric
hexyl
also
recognized.
addition,
non-conducting
poly(methyl
methacrylate)
was
exploited.
Mostly,
C60
C70
preferred
nanofiller
assemblies.
Effectiveness
nanomaterials
observed
luminescent
solar
cells
(bulk
heterojunction/polymer/perovskite),
sensors
(photo-/organic/bacterial
sensing).
Nevertheless,
designs
need
comprehensively
investigated
by
overcoming
underlying
working
mechanism,
fabrication,
challenges
related
fields.
The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics,
Journal Year:
2025,
Volume and Issue:
unknown, P. 1 - 16
Published: Jan. 7, 2025
Understanding
the
magnetic
properties
of
C60
Fullerene
nanostructures
is
crucial
for
their
effective
use
in
various
applications.
Doping,
substitution
atoms
initial
structure
with
alternate
atoms,
a
key
focus
current
investigation,
as
it
can
significantly
affect
these
properties.
Since
comprised
spins
type
σ-1/2,
proportions
S-1
were
introduced
through
doping.
To
unravel
impact
this
process,
study
began
creation
ground-state
phase
diagrams.
As
doping
levels
increased,
certain
phases
disappeared
within
diagrams,
emphasising
need
to
explore
how
such
changes
behaviours.
Using
Monte
Carlo
computation,
examined
C60,
accounting
influence
both
external
and
crystal
fields
on
fullerene
magnetisation.
The
diagrams
cross-validated
simulations,
ensuring
development
robust
understanding
system's
responses
doping,
particularly
at
lower
temperatures.
This
research
aimed
uncover
intricate
interplay
between
number
doped
characteristics
nanostructures,
providing
valuable
insights
into
behaviours
structures
support
potential
applications
nanotechnology,
spintronics.
Molecules,
Journal Year:
2025,
Volume and Issue:
30(3), P. 738 - 738
Published: Feb. 6, 2025
Fullerenes,
a
unique
allotrope
of
carbon,
have
captured
significant
attention
in
multiple
scientific
fields.
As
non-destructive
characterization
technique,
Raman
spectroscopy
has
proven
indispensable
for
investigating
fullerenes
and
their
derivatives,
offering
detailed
insights
into
vibrational
properties.
This
review
discusses
the
broad
utility
revealing
structural
physicochemical
characteristics
fullerenes—from
iconic
C60
molecule
to
an
array
its
derivatives—highlighting
capacity
detect
functionalization-induced
changes
molecular
structure
electronic
properties,
while
also
assessing
environmental
influences
such
as
solvent
effects
temperature
variations.
Particular
emphasis
is
placed
on
advanced
Raman-based
techniques,
including
enhanced
spectroscopy,
surface-enhanced
(SERS),
tip-enhanced
(TERS),
derivatives.
These
cutting-edge
methods
offer
high
sensitivity
ultra-high
spatial
resolution,
greatly
expanding
scope
fullerene
research
delivering
deeper
functional
