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Position of K atoms in doped single-walled carbon nanotube crystals

Gao, Guanghua and Çağin, Tahir and Goddard, William A., III (1998) Position of K atoms in doped single-walled carbon nanotube crystals. Physical Review Letters, 80 (25). pp. 5556-5559. ISSN 0031-9007.

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Recent experiments by Lee et al. [Nature (London) 363, 255 (1997)] show that doping carbon single-wall nanotube (SWNT) ropes with K, Rb, or Br2 leads to metallic conductivity, but the structure and properties are not known. We used molecular dynamics to predict structures and properties which should help motivate and interpret experiments on SWNT/K. We find the optimum stoichiometry to be KC16 if the K cannot penetrate the tubes and K1C10 ( K5exoK3endoC80, 3 within the tube) if they can. We predict the optimum structure and the associated powder-diffraction x-ray pattern expected for KnC80 from n = 0–10 (optimum is n = 5). The Young's modulus per tube along the tube axis varies from 640 to 525 GPa for n = 0 to 5.

Item Type:Article
Additional Information:©1998 The American Physical Society. Received 18 November 1997. This research was funded by NASA (computational nanotechnology) and by NSF-GCAG (ASC 92-100368). The facilities of the MSC are also supported by grants from BP Chemical, Chevron Petroleum Technology, Aramco, Exxon, Owens-Corning, Chevron Chemical Co., Asahi Glass, Chevron Research and Technology Co., Hercules, Avery Dennison, and Beckman Institute. We thank Rick Smalley for an advance copy of Refs. [4] and [5].
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ID Code:6383
Deposited By: Tony Diaz
Deposited On:06 Dec 2006
Last Modified:18 Sep 2014 18:11

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