Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena,
Journal Year:
2023,
Volume and Issue:
354, P. 3 - 14
Published: Dec. 20, 2023
Direct
diamond
deposition
on
a
steel
surface
has
been
considered
very
difficult.
Recently,
we
found
that
high-quality
films
can
be
deposited
the
of
stainless-steel
X5CrNi
18-10
by
drilling
multiple
regularly
arranged
pits
without
interlayers
or
seeding.
The
following
two
hypotheses
(A)
and
(B)
as
reason
why
film
deposited:
unoxidized
Cr
Ni
exposed
to
prevent
carbon
diffusion
into
interior
stainless-steel,
resulting
core
generation,
Surface
geometry
with
regular
roughness
contributes
stress
relaxation
delamination
prevention.
In
present
study,
those
have
examined
quantum
chemistry
calculation
experimental.
For
calculation,
energy
barrier
kinetic
for
atom
intrudes
model
cluster
calculated
an
ab-initio
computational
software
package,
Gaussian.
result
supported
hypothesis
(A).
experiment,
substrates
different
characteristics
are
prepared
using
various
mechanical
machining
methods
used
in
direct
process
in-liquid
plasma
CVD.
experimental
both
(B).
Chemical Physics Impact,
Journal Year:
2024,
Volume and Issue:
8, P. 100495 - 100495
Published: Jan. 26, 2024
The
current
study
focuses
on
the
combined
experimental
and
theoretical
FT-IR
FT-Raman
spectra
of
1-carboxy-4-ethoxybenzene
(1C4EB),
to
obtain
vibrational
frequencies
optimal
geometrical
parameters
by
HF
DFT.
For
1C4EB,
kind
intramolecular
interactions
their
stabilization
were
performed
Natural
Bond
Orbital
analysis.
Nonlinear
optical
p
properties
conclusive
evidence
for
ICT
also
analyzed.
electronic
energies
absorption
in
different
mediums
determined.
Furthermore,
Mulliken
charges
distribution,
molecular
electrostatic
potential
maps,
condensed
Fukui
function
thermodynamic
calculated.
topological
IRI
analyzed
with
Multiwfn
program.
In
docking,
target
proteins
4ULE
2EEP
used
investigate
sugar
phosphatase
Prolyl
aminopeptidase
inhibitor
properties.
least
binding
energy
-6.7
kcal/mol
is
observed
selected
protein
4ULE.
dynamics
complex
between
–
ligand,
free
calculated
Poisson-Boltzmann
surface
area
method.
