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. Author manuscript; available in PMC: 2010 May 26.
Published in final edited form as: ACS Nano. 2009 May 26;3(5):1203–1211. doi: 10.1021/nn9000148

Figure 3.

Figure 3

Atomic structural model and energy profile of carboxyl ion of a glycinate interacting with a CNP. (a) Side view of the relaxed configuration of a negatively charged glycinate ion on a triply protonated facet of CNP. (b and c) Representation of projection of electron localization function (ELF) on different planes passing through oxygen atoms of a protonated CNP and a glycinate ion, revealing the formation of weak and strong hydrogen bonds between them. (d) Representation of ground state energy profile. Blue curve represents the ground state energy levels of a protonated CNP interacting with the carboxyl ion of a glycinate and the red curve represents the sum of the ground state energies of a protonated CNP and a glycinate ion located at infinite distance. The binding energy (cyan curve) between the protonated CNP and carboxyl ion of the glycinate was evaluated as the difference between the red and blue energy curves. ELF plots also reveal that all the protons formed strong hydrogen bonds with oxygen atoms of cerium oxide. Color code blue (ELF=0) and red (ELF=1.0) represents full absence and full presence of electron pair in actual point of space.