Effects of substrate relaxation in regular chemisorption. Hydrogen on graphite |
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| Authors: | Roberto Dovesi Cesare Pisani Franco Ricca Carla Roetti |
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| Institution: | Institute of Theoretical Chemistry, University of Turin, Turin, Italy |
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| Abstract: | Substrate relaxation is shown to play an important role in the 1 : 2 regular chemisorption of hydrogen atoms above alternate carbon atoms in a graphite monolayer. Binding energy, population analysis and electron density maps show that the direct HC bond is strengthened on relaxation. |
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