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Theoretical study of solid iron nanocrystal movement inside a carbon nanotube

✍ Scribed by Coh, Sinisa; Louie, Steven G.; Cohen, Marvin L.

Book ID
121684774
Publisher
The American Physical Society
Year
2013
Tongue
English
Weight
639 KB
Volume
88
Category
Article
ISSN
1098-0121

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## Abstract The energetic and optical properties of (n, n) carbon nanotubes (CNTs) for __n__ = 3–11 noncovalently modified with poly(phenylenethynylene) (PPE) were studied using a density‐functional tight‐binding method. The binding energies between the PPE and (n, n) CNTs were found increasing wit