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The interaction of formaldehyde with the clean and atomic oxygen-covered Cu(111) surfaces has been studied by means of cluster model density functional calculations in which Cu22(14,8) is used to represent the perfect Cu(111) surface. The calculations point towards a η1-H2COO orientation with the oxygen atom almost on top of a copper surface atom. The formaldehyde adsorption energy is of ∼22–25kJ/mol...
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