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Modeling Intermolecular Interactions in Nanotubes, Fullerenes and Graphite using a New Long-Range PotentialThe cohesive energy and compressibility of strands of a single-wall nanotube rope has been computed using a new long-range potential energy function derived from accurate ab initio quantum chemistry calculations of the benzene dimer and calibrated for energetic and mechanical properties of graphite (at pressures up to 12 GPa). We also use this potential to calculate a variety of properties of carbon nanotubes (both single- and multi-wall) and fullerenes. Extensive comparisons are made with previously published potentials.
Document ID
20020054542
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Jaffe, Richard
(NASA Ames Research Center Moffett Field, CA United States)
Halicioglu, Timur
(NASA Ames Research Center Moffett Field, CA United States)
Han, Jie
(NASA Ames Research Center Moffett Field, CA United States)
Yang, Liu
(National Academy of Sciences - National Research Council Moffett Field, CA United States)
Huo, Winifred
Date Acquired
August 20, 2013
Publication Date
January 1, 1998
Subject Category
Solid-State Physics
Meeting Information
Meeting: American Physical Society Meeting
Location: Los Angeles, CA
Country: United States
Start Date: March 15, 1998
End Date: March 20, 1998
Sponsors: American Physical Society
Funding Number(s)
PROJECT: RTOP 274-52-81
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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