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Theoretical Studies of Solvent Effect on Normal Mode Analysis and Thermodynamic Properties of Zigzag (5, 0) Carbon Nanotube
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-8453-5664
2011 (English)In: Fullerenes, nanotubes, and carbon nanostructures (Print), ISSN 1536-383X, E-ISSN 1536-4046, Vol. 19, p. 469-482Article in journal (Refereed) Published
Abstract [en]

Normal mode analysis is an important tool for studying the structure and dynamicsof nanosized systems. The vibrational frequencies obtained can be used to relateobserved spectra to the details of the molecular structure, dynamics and other thermodynamicproperties. It is important to understand the energetic, stability-dependentphysical properties of zigzag (5, 0) carbon nanotube. In this study we have employedsemi-empirical, DFT, molecular mechanic methods. Our results show that the processof introducing (5, 0) carbon nanotube to different dielectrics is energetically comparablein maximum energy; with increasing the dielectric, the energy declines and thestability increases. AM1and PM3 have the same results in the semi-empirical methodand have good agreement relative to each other.

Place, publisher, year, edition, pages
Taylor & Francis, 2011. Vol. 19, p. 469-482
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-215160DOI: 10.1080/1536383X.2010.494783ISI: 000290682300011Scopus ID: 2-s2.0-79957514426OAI: oai:DiVA.org:kth-215160DiVA, id: diva2:1146690
Note

QC 20171004

Available from: 2017-10-03 Created: 2017-10-03 Last updated: 2017-10-04Bibliographically approved

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Farahani, Pooria

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