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Edwin E. Quashie edited Figure_ref_fig_charge_on_proton_bader_voronoi_shows__.tex
over 8 years ago
Commit id: 58d0fa7a8d209757b648c21cc5cd5a4f040da02a
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In Figure \ref{fig:charge_on_proton_bader_voronoi}
shows the electronic charge transfer values relative to the initial state during the
proton $\mathrm{H^+}$ trajectory as a function of its position in the crystal moving with velocity, $v = 1.8
~\mathrm{a.u.}$. ~\mathrm{a.u.}$ is shown. The charges
(bader and voronoi) gain gained by the proton are extracted from the
time-dependent electronic charge density $n(\textbf r, t)$ by using a bader
analysis program explained in details in \cite{Eugen_Schwarz_1991,Tang_2009,Sanville_2007,Henkelman_2006,Yu_2011}. program. The
fraction of charges gained by the
proton $\mathrm{H^+}$ oscillates throughout its trajectory and more charges are
gained accumulated when its closest to a neighboring $Cu$ atom. Before
the proton $\mathrm{H^+}$ reenters the periodic supercell ($\gtrsim 20.46~a_0$) the maximum charges gained remains relatively constant but gradually starts increasing after
reentering showing reentering; it thus shows that the proton is picking up more charges from the target atoms.%
%Since the proton is placed in the crystal before the ground state calculation, it has obtained a charge of $1.2292$ which is expected just before it starts moving in the crystal. Each time the proton crosses a unit cell the value of the charge oscillate per unit cell traversed.%
%