| Title: | THE INTERACTION OF A LITHIUM ATOM WITH A GRAPHITE SURFACE |
| DOI No: | 10.1142/9789812701879_0036 |
| Source: | CLUSTERS AND NANO-ASSEMBLIES (pp 307-319)
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| Author(s): | B. E. F. CONSTANCE
Department of Physics, Virginia Commonwealth University, Richmod, VA 23284-2000, U.S.A.
B. K. RAO
Department of Physics, Virginia Commonwealth University, Richmod, VA 23284-2000, U.S.A.
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| Abstract: | Ab initio density functional calculations including gradient correction has been performed to study the interaction of a lithium atom with various sites on the surface of graphite. Bulk graphite has been modeled by a limited two-layer system which appears to be sufficient to obtain bulk-like behavior. The results indicate that the Li atom prefers to attach to an open site at the center of the six-member carbon rings. The interaction of the valence s-electron of Li atom with the π electrons above the graphite layer has been found to be the the main reason for this attachment. These results compare very well with similar calculations performed with transition metal atoms interacting with benzene molecule. The attached Li site is expected to provide an activation site where hydrogen atoms and molecules can eventually bind. |
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