Climbing image nudged elastic band

Figure 9.11 Several minimum energy paths for O2 dissociation on PtsCo) 11) (labeled by respective initial states), generating ML of atomic O, compared with equilibrium and 2% compressed Pt(lll). The points on each path are the images or states used to discretize the path with the climbing-image nudged elastic band method. The zero of the energy axis corresponds to an O2 molecule and the respective clean surfaces at infinite separation. The points located on the right vertical axis represent atomic O at ML. (Reproduced with permission from Xu et al. [2004].)...

Henkelman G, Uberuaga BP, Jonsson H. 2000. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113 9901-9904. 

Figure 2 The Climbing Image Nudged Elastic Band method, CI-NEB. An elastic band is...

For the physisorbed structures 1-1, 1-2 and 1-3, the reaction proceeds without barrier. For the cases of chemisorption, we have calculated the energy barriers for the processes that lead from 1-1 to F-l, 1-2 to F-2 and F-l to F-6, respectively. The energy barriers have been calculated by the climbing Nudged Elastic Band method72,73 where six equidistant images have been used. 

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