Edwin E. Quashie edited Figure_ref_fig_charge_on_proton_bader_voronoi_shows__.tex  over 8 years ago

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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.  Thefraction 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.%  %