Surface Heterogeneity of C60 As Studied by Infrared Spectroscopy of Adsorbed CO and Adsorption Potential Calculations
| Autor: | Mordechai Folman, M. Fastow, Y. Kozirovski |
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| Rok vydání: | 1997 |
| Předmět: | |
| Zdroj: | Langmuir. 13:1118-1122 |
| ISSN: | 1520-5827 0743-7463 |
| DOI: | 10.1021/la960092z |
| Popis: | In our recent investigation of the IR spectrum of CO physically adsorbed on C{sub 60} films, two well-resolved absorption bands at 2135 and 2128 cm{sup -1} were found, suggesting that the molecule is adsorbed on two different sites. To determine the nature of these adsorption sites, calculations of adsorption potentials and spectral shifts for the CO/C{sub 60} system were performed. The calculations were done for the fcc (100), fcc (111) hcp (001), and hcp (111) surface planes. In the calculations the 6-exponential and the Lennard-Jones potentials were used. A number of adsorption sites were chosen. These included the void space between four, three, and two neighboring C{sub 60} molecules and the center of the hexagon and the pentagon on the C{sub 60} surface. The calculated potentials and spectral shifts clearly indicate that adsorption sites in the voids between the C{sub 60} molecules are energetically preferred over sites on top of single C{sub 60} molecules. Comparison is made between results obtained with the two potentials and with results obtained previously with the two other carbon allotropes: graphite and diamond. 11 refs., 4 figs., 3 tabs. |
| Databáze: | OpenAIRE |
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