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 copper $Cu$  atom relative to its initial state due to the incoming  proton with $v = 1.8 ~\mathrm{a.u.}$ as a function of proton position along ~\mathrm{a.u.}$. Using  thechanneling trajectory. The  baderanalysis  program is used to extract \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.Details of the bader analysis program can be found in \cite{Bader_Site,Eugen_Schwarz_1991,Tang_2009,Sanville_2007,Henkelman_2006,Yu_2011}.  As the proton gets closer to the neighboring $Cu$ atom, thefraction of  charges decreases gradually showing 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 maximumfraction of  charges which is the range where the proton is remains  closest in the vicinity of to  the $Cu$ atom. As the proton gradually passes the $Cu$ atom, there is a back and forth movement of charges between the proton and $Cu$ atom. charges.  From $8.0~a_0$, where the proton is further away from the $Cu$ atom, thefraction of  charges stabilizes since at that time there is due to  less interaction. The decrease is seen again when repeated as  the proton approaches the same $Cu$ atom by reentering the 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.%