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

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Figure \ref{fig:charge_on_copper_bader_voronoi} shows the values of the charge on a particular neighboring $Cu$ atom relative to its initial state due to the incoming proton with $v = 1.8 ~\mathrm{a.u.}$. Using the bader program \cite{Bader_Site,Eugen_Schwarz_1991,Tang_2009,Sanville_2007,Henkelman_2006,Yu_2011} the charges on the $Cu$ atom are extracted from the time-dependent electronic charge density. As the proton gets closer to the neighboring $Cu$ atom, the charges decreases gradually indicating that the $Cu$ atom loosing charges to the proton. In the range $2.0~a_0$ to $4.0~a_0$, the $Cu$ atom loses the maximum charges which is the range where the proton remains closest to the $Cu$ atom. As the proton gradually passes the $Cu$ atom, there is a back and forth movement of charges. From $8.0~a_0$, where the proton is further away from the $Cu$ atom, the charges stabilizes due to less interaction. The decrease is repeated as the proton reenter the supercell.%   %The decrease is repeated as the proton  approaches the same $Cu$ atom by reentering the supercell.%   % supercell  %back and forth movement of charges between the proton and $Cu$ atom. When the proton gradually passes the $Cu$ atom, the fraction of charges stabilizes since at that time there is less interaction. The spike is seen again when the proton approaches the same $Cu$ atom by reentering the supercell.%