Structural relationship between degree of unsaturation with fermi energy, chemical hardness, and the HOMO-LUMO gap of (5,5) armchair single-walled carbon nanotubes

Taherpour, Avat (Arman) (2009) Structural relationship between degree of unsaturation with fermi energy, chemical hardness, and the HOMO-LUMO gap of (5,5) armchair single-walled carbon nanotubes. Fullerenes Nanotubes and Carbon Nanostructures, 17 1: 26-37. doi:10.1080/15363830802515873


Author Taherpour, Avat (Arman)
Title Structural relationship between degree of unsaturation with fermi energy, chemical hardness, and the HOMO-LUMO gap of (5,5) armchair single-walled carbon nanotubes
Journal name Fullerenes Nanotubes and Carbon Nanostructures   Check publisher's open access policy
ISSN 1536-383X
1536-4046
Publication date 2009-01-01
Sub-type Article (original research)
DOI 10.1080/15363830802515873
Open Access Status Not Open Access
Volume 17
Issue 1
Start page 26
End page 37
Total pages 12
Place of publication Philadelphia, United States
Publisher Taylor & Francis
Language eng
Formatted abstract
Carbon nanostructure compounds in an attractive variation of structures and wonderful forms have been synthesized and identified. One of these structures is the carbon nanotubes. These structures have several rings that share number of carbons. Study about properties of nanotubes with medicinal and electronic applications have been made the highly useful and effective results for applications in different areas of science. One of the main recognized structures of nanotubes is (5,5) single‐walled tube (SWCN). Topological indices are the digital value combined with chemical constitution purporting for correlation of chemical structures with various chemical and physical properties that have constructed the effective and useful mathematical methods for finding good relationship between several data of the properties in these materials. One of the useful numerical and structural items in unsaturated compounds is degree of unsaturation (DU ) which is illustrated here. In this study, the relationship between this index (DU ), Fermi energy (Ef), chemical hardness, and relative energetic stability all show the length periodicity seen in the HOMO‐LUMO gap, in contrast to the optical “charge transfer” transition are represented as some of the important properties of nanotubes (5,5) armchair SWCN. By the simple model presented here, in good approximation can calculate the structural and electronic properties of these nanotubes and can be used the approximated values in electronic structures and electrical properties studies of this type of nanotubes. The interesting results of relationship among DU and the properties of these nanotubes are presented.
Keyword Chemical hardness
Fermi energy
HOMO-LUMO gap
SWCN nanotubes
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Chemistry and Molecular Biosciences
 
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