Seong, Hyangsuk and Sen, Surajit and Çağin, Tahir and Mahanti, S. D. (1992) Domains and domain walls in graphite intercalation compounds. Physical Review B, 45 (16). pp. 8841-8844. ISSN 0163-1829. http://resolver.caltech.edu/CaltechAUTHORS:SEOprb92a
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The structure of domains and domain walls in the low-temperature solid phase of stage-2 alkali-metal graphite intercalation compounds is studied using molecular-dynamics (MD) simulation and a model potential obtained from fitting to the liquid structure data. For RbC24, we find small domains of (√7 × √7 ) structure containing mostly seven Rb atoms and with domain walls consisting of (2×2) and (2×3) elemental plaquettes. These nanostructures provide a clear picture of the discommensurations and a consistent understanding of the x-ray-diffraction measurements. Based on the simulation results, we propose a periodic domain-wall model that explains very well the dominant features of the x-ray structure factor for both RbC24 and CsC24 when we allow for small changes in the planar density.
|Additional Information:||© 1992 The American Physical Society. Received 23 September 1991. We thank Professor M.F. Thorpe for useful discussions. This work was partially supported by NSF Grants No. DMR-MRG 89-035799 and No. DMR 90-24955, and the Center for Fundamental Materials Research.|
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|Deposited On:||01 Dec 2006|
|Last Modified:||20 Apr 2017 20:43|
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