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Domains and domain walls in graphite intercalation compounds

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. doi:10.1103/PhysRevB.45.8841.

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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.

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Çağin, Tahir0000-0002-3665-0932
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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NSFDMR 89-035799
NSFDMR 90-24955
Issue or Number:16
Record Number:CaltechAUTHORS:SEOprb92a
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ID Code:6315
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Deposited On:01 Dec 2006
Last Modified:08 Nov 2021 20:32

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