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The surface strain energy ( Es ) is defined as, Es = Estrain - Erelax. The latter represents the total energy of the relaxed system, pristine GNR, and Estrain represents the total energy of the strained system. This term was calculated keeping the C atoms at the equilibrium geometry as that obtained for the Au adsorbed system. The adsorbate (Au adatom) should be excluded in Estrain.
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The surface strain energy (E s) is defined as, E s = E s t r a i n - E r e l a x. The latter represents the total energy of the relaxed system, pristine GNR, and E s t r a i n represents the total energy of the strained system. This term was calculated keeping the C atoms at the equilibrium geometry as that obtained for the Au adsorbed system. The adsorbate (Au adatom) should be excluded in E s t r a i n.
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