In
this
work,
the
interactions
of
B36
with
different
types
amino
acids
using
quantum
mechanical
approach
have
been
investigated
in
order
to
reveal
its
sensor
capacity
toward
acids.
The
computations
at
DFT
B3LYP/6-311G**
level
theory
carried
out
deduce
ground
state
structures,
electronic
and
adsorption
energies
acid-B36
complexes.
Our
results
show
that
complexation
Phe
Gln
caused
a
significant
change
HOMO-LUMO
gap
among
20
Based
on
finding,
could
be
used
as
an
electrical
for
A
charge
transfer
from
acid
borophene
has
observed,
which
indicates
acts
acceptor.
Furthermore,
SAPT0
calculations
provide
binding
range
[
-1.13
eV;
-4.96
eV
].
Higher
were
obtained
Arg
His
complexes
compared
other
Borophene
displays
chemisorption
type
sensing
potential
On
hand,
Trp
Val
weak
adsorptions;
they
bind
surface
by
physisorption
process.
