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Edwin E. Quashie edited Figure_ref_fig_charge_on_copper_bader_voronoi_shows__.tex
over 8 years ago
Commit id: f8a96b4c18e6d687f67d230209e0e7f5a7725183
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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 the
channeling trajectory. The bader
analysis 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, the
fraction 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 maximum
fraction 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, the
fraction 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.%