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- W2071796236 abstract "The structure and orientations of CO monolayers deposited on graphite are calculated using a pattern recognition optimization of the energy. The results were found to depend importantly on assumptions made concerning the applicability of various substrate mediated interactions that have been proposed, and on the nature of CO-CO interaction itself. Despite these uncertainties, the calculations clearly show that the low density structures are herringbone with the molecules tilting slightly out of the substrate plane. Although the registered herringbone is energetically more favorable at ϱ/ϱ0 = 1, where ϱ0 is the density at registry, than the unregistered herringbone, its thermodynamic stability depends on the magnitude of the substrate mediated interactions incorporated into the calculations. With increasing density a minimum in the energy occurs at ϱ/ϱ0 ⋍ 1.12. The equilibrium structure for all densities ϱ/ϱ0 ≳ 1.12 is a four sublattice pinwheel arrangement that is thermodynamically stable. Thus, these results are generally in agreement with experiment. Contrary to experiment, however, is the prediction of orientational ordering with respect to the two dissimilar ends of the molecules, and reasons for this difference are presented. Properties of small clusters of N molecules deposited on graphite, 1 ≤ N ≤ 6, are also calculated. They register on the substrate which supports evidence that registered islands of CO form in the region 0≤ϱ/ϱ0≤1." @default.
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- W2071796236 date "1985-10-01" @default.
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- W2071796236 title "Predicted properties of CO monolayers on graphite" @default.
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- W2071796236 doi "https://doi.org/10.1016/0039-6028(85)90817-9" @default.
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