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increased C-C distance weakening of π bonds


crumpled structure
sp2 to sp3 transition

Bonded (B)

Non-bonded (NB)

X-GRAPHENE

repulsion bet. adsorbate atoms and π electronic clouds == vdW forces


no distortion in graphene layer


More stable than the corresponding B systems

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DFT-ORR 20160907

By JM Mora