Theoretical and quantitative structural relationship study of the electrochemical properties of [M-2@C-x]@[SWCNT(5,5)-armchair-CnH20] (M = Er and Sc, x=82 and 84, and n=20-300) complexes

Taherpour, Avat Arman (2009) Theoretical and quantitative structural relationship study of the electrochemical properties of [M-2@C-x]@[SWCNT(5,5)-armchair-CnH20] (M = Er and Sc, x=82 and 84, and n=20-300) complexes. Journal of Physical Chemistry C, 113 14: 5402-5408. doi:10.1021/jp8096617


Author Taherpour, Avat Arman
Title Theoretical and quantitative structural relationship study of the electrochemical properties of [M-2@C-x]@[SWCNT(5,5)-armchair-CnH20] (M = Er and Sc, x=82 and 84, and n=20-300) complexes
Formatted title
Theoretical and quantitative structural relationship study of the electrochemical properties of [M2@Cx@[SWCNT(5,5)-Armchair- CnH20] (M = Er and Sc, x = 82 and 84, and n = 20-300) Complexes
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2009-04
Sub-type Article (original research)
DOI 10.1021/jp8096617
Volume 113
Issue 14
Start page 5402
End page 5408
Total pages 7
Place of publication United States
Publisher American Chemical Society
Language eng
Formatted abstract
One of the nanoscale structures of carbon is the carbon nanotubes. These structures of carbon display an attractive variation of structural characteristics, and many useful forms have been synthesized and identified. Carbon nanotubes are either single-wall (SWCNT) or multiwall (MWCNT); the former attract attention due to their unique electronic, optical, and spectroscopic properties. One of the main recognized structures of single-walled nanotubes is the (5,5) single-walled tube. Endohedral metallofullerenes (Mn@C x) were introduced as a new class of spherical fullerenes group with unique properties. Formation of endohedral metallofullerenes is thought to involve the transfer of electrons from the encapsulated metal atom(s) to the surrounding fullerene cage. Two of these molecules are Er2@C 82 (1) and Sc2@C84 (2). A topological index is a mathematical invariant of a chemical graph, which shows a significant correlation with some chemical or physical properties, Topological indices have been successfully used to construct effective and useful mathematical methods for finding good relationships between structural data and the properties of these materials. To establish a good structural relationship between the structure of molecules Sc2@C84, Er2@C 82, and [SWCNT(5,5)-Armchair-CnH20] (n = 20-190) 320, the molecular degree of unsaturation (Du) was used as one of the useful numerical and structural properties of unsaturated compounds. In this study, the relationship between this index and the free energy of electron transfer (δGet) as assessed using the Rehm - Weller equation on the basis of the first oxidation potential (oxE 1) of Sc2@C84 and Er2@C82 for the predicted supramolecular complexes between 3-20 and the endohedral metallofullerenes Sc2@C84 and Er2@C 82 as [M2@Cx@[SWCNT(5,5)-Armehair-C nH20] (M = Er and Sc, x = 82 and 84, and n = 20-190) 21-38 and 39-56 are presented. The results were extended for [M2@C x]@[SWCNT(5,5)-Armchair-CnH20] (M = Er and Sc, x = 82 and 84, and n = 200-300) 68-78 and 79-89.
Keyword Wall carbon nanotubes
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Institute for Molecular Bioscience - Publications
 
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Created: Thu, 03 Sep 2009, 08:21:42 EST by Mr Andrew Martlew on behalf of Institute for Molecular Bioscience