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Molecular processes of adsorption and desorption of alkanethiol monolayers on Au(111)
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48.Although the intermolecular cohesive energy due to van der Waals interactions between C6-alkyl-chains is known to be as much as 10 kcal/mol [1.65 kcal/mol per unit: J. F. Nagle, Faraday Discuss. Chem. Soc. 81, 151 (1986)], the estimated intermolecular interaction between the nearest neighbor sites is close to zero.
48.This might be explained by cancellation due to an electrostatic repulsive interaction between the head sulfur atoms since the sulfur atom of a surface thiolate on gold has some negative charges to H. Sellers, A. Ulman, Y. Shnidman, and J. E. Eilers, J. Am. Chem. Soc. 115, 9389 (1993)].
48.The charges in typical negatively charged adspecies such as oxygen and carbon monoxide on transition metal surfaces were calculated to be [J. M. Ricart, J. Torras, A. Clotet, and J. E. Sueiras, Surf. Sci. 301, 89 (1994)]
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52.The binding energy of to the gold threefold hollow site is calculated to be 44 kcal/mol. H. Sellers, Surf. Sci. 294, 99 (1993).
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