Theoretical investigation of fullerenes and carbon nanotubes  Page description

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Details of project

  
Identifier
38014
Type K
Principal investigator Kürti, Jenő
Title in Hungarian Fullerének és szén nanocsövek elméleti vizsgálata
Title in English Theoretical investigation of fullerenes and carbon nanotubes
Panel Physics
Department or equivalent Department of Biological Physics (Eötvös Loránd University)
Starting date 2002-01-01
Closing date 2005-12-31
Funding (in million HUF) 3.728
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
A pályázat fő célkitűzésének megfelelően számításokat végeztünk (főleg DFT szinten), hogy megértsük egyfalú szén nanocsövek (SWCNT) rezgési és elektromos tulajdonságait: - Megmagyaráztuk a szén nanocsövek Raman spektrumában a rendezetlenség által indukált sáv (D sáv) tulajdonságait. Rámutattunk a Van Hove szingularitások fontosságára. - DFT számolásokkal meghatároztunk egy általános töltés – megnyúlás kapcsolatot a szén nanocsövekre. Ez adja az alapot a nanocsövek „mesterséges izom”-ként való esetleges alkalmazására. - Meghatároztuk 40 különböző, kis átmérőjű szén nanocső tulajdonságait. Megmutattuk, hogy a lélegző módus frekvenciája nem követi az általánosan elfogadott 1/d-s összefüggést. A görbület növelésével a frekvencia növekedése gyengül. - Első elvű számolások segítségével megmutattuk, hogy azon kettősfalú csövek Raman spektrumának inhomogén kiszélesedése, amelyekben a belső cső izotóp dúsított, az izotópok véletlenszerű eloszlásának a következménye. - Kiszámítottuk a sávszerkezetét a belsejében lineáris szénláncot tartalmazó szén nanocsőnek. Megmutattuk, hogy szokatlan ezen összetett rendszer fizikája, részben a töltésátvitel, részben a lánc-cső pályahibridizáció miatt. Az eredményeket nemzetközi konferenciákon mutattuk be, és nemzetközi folyóiratokban publikáltuk (26 cikk, kumulatív impaktfaktor 62,17 , független hivatkozások száma 190).
Results in English
In accordance with the main goal of the project we performed calculations (mostly on the DFT level) to understand the vibrational and electronic properties of single walled carbon nanotubes. - We explained the properties of the disorder induced band in the Raman spectrum of SWCNT’s. We pointed out the importance of Van Hove singularities. - Based on DFT calculations we established a generic charge – strain relationship for SWCNT’s. This serves as the basis for using carbon nanotubes as electromechanical actuators (“artificial muscle”). - We calculated the properties of 40 different single walled carbon nanotubes with small diameter. In particular, we have shown that the frequency of the radial breathing mode does not follow the usually assumed 1/d behavior, there is a general softening with increasing curvature. - We explained, using first principles calculations, the inhomogeneous broadening of inner tube Raman modes of double walled carbon nanotubes with isotope enriched inner tubes, due to the distribution of different isotopes. - We calculated the band structure of combined systems: linear carbon chain encapsulated within SWCNT’s. We have shown that unusual physics arises from the effect of charge transfer and chain-tube orbital hybridization. The results have been presented at international conferences and have been published in international journals (26 publications, impact factor 62.17, independent citation 190).
Full text http://real.mtak.hu/437/
Decision
Yes





 

List of publications

  
Simon F; Pfeiffer R; Kramberger Ch; Kuzmany H; Zólyomi V; Kürti J; Singer PM; Alloul H: Heteronuclear carbon nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Electronic Properties of Novel Nanostructures, Melville, New York: AIP-CP786, pp 286-290, 2005
Kürti J; Zólyomi V; Grüneis A; Kuzmany H: Disorder Induced Triple Resonant Raman Phenomena in Single-Wall Carbon Nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Structural and Electronic Properties of Molecular Nanostructures, Melville, New York: AIP-CP633, 2002. pp 347-351, 2002
Zólyomi V; Kürti J: Calculating the discrepancy between the Stokes and anti-Stokes Raman D band of carbon nanotubes using double resonance theory, Phys Rev B 66: 073418/1-4, 2002
Kürti J; Zólyomi V; Grüneis A; Kuzmany H: Double resonant Raman phenomena enhanced by van Hove singularities in single-wall carbon nanotubes, Phys Rev B 65: 165433/1-9, 2002
Sun G; Kürti J; Kertesz M; Baughman RH: Dimensional changes as a function of charge injection for trans-polyacetylene: A density functional theory study, J Chem Phys 117: 7691-7697, 2002
Sun G; Kürti J; Kertesz M; Baughman RH: Dimensional Changes as a Function of Charge Injection in Single-Walled Carbon Nanotubes, J Am Chem Soc 124: 15076-15080, 2002
Kürti J; Zólyomi V: Theoretical Investigation of Small Diameter Single-Wall Carbon Nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Molecular Nanostructures, Melville, New York: AIP-CP685, 2002. pp 456-459, 2003
Sun G; Kürti J; Rajczy P; Kertesz M; Hafner J; Kresse G: Performance of the Vienna ab initio simulation package (VASP) in chemical applications, J Mol Struct (Theochem) 624: pp 37-45, 2003
Zólyomi V; Kürti J; Grüneis A; Kuzmany H: Origin of the fine structure of the Raman D band in single wall carbon nanotubes, Phys Rev Lett 90: 157401/1-4, 2003
Zólyomi V; Kürti J; Kuzmany H: Calculating the Structure of the Raman D Band of Bundles of Single-Wall Carbon Nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Molecular Nanostructures, Melville, New York: AIP-CP685, 2002. pp 443-446, 2003
Pfeiffer R; Kuzmany H; Kramberger Ch; Schaman Ch; Pichler T; Kataura H; Achiba Y; Kürti J; Zólyomi V: Unusual High Degree of Unperturbed Environment in the Interior ofSingle-Wall Carbon Nanotubes, Phy Rev Lett 90: 225501/1-4, 2003
Zólyomi V; Rusznyák Á; Kürti J; Yang S; Kertesz M: Linear carbon chain in the interior of a single walled carbon nanotube, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Electronic Properties of Novel Nanostructures, Melville, New York: AIP-CP786, pp 440-443, 2005
Sun G; Kürti J; Kertesz M; Baughman RH: Variations of the Geometries and Band Gaps of Single-Walled Carbon Nanotubes and the Effect of Charge Injection, J Phys Chem B 107: pp 6924-6931, 2003
Sun G; Kertesz M; Kürti J; Baughman RH: Dimensional change as a function of charge injection in graphite intercalation compounds: A density functional theory study, Phys Rev B 68: 125411/pp 1-7, 2003
Kürti J; Zólyomi V; Kertesz M; Sun G: The geometry and the radial breathing mode of carbon nanotubes: beyond the ideal behaviour, New J of Phys 5: pp 125.1-125.21, 2003
Kramberger Ch; Pfeiffer R; Kuzmany H; Zólyomi V; Kürti J: Assignment of chiral vectors in carbon nanotubes, Phys Rev B 68: 235404/1-4, 2003
Kürti J; Zólyomi V; Kertesz M; Sun G; Baughman RH, Kuzmany H: Individualities and average behavior in the physical properties of small diameter single-wall carbon nanotubes, Carbon 42: pp 971-978, 2004
Zólyomi V; Kürti J: First-principles calculations for the electronic band structures of small diameter single-wall carbon nanotubes, Phys Rev B 70: 085403/pp 1-8, 2004
Zólyomi V; Kürti J: First-principles calculations for the electronic band structures of zone folding metallic single-wall carbon nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Electronic Properties of Synthetic Nanostructures, Melville, New York: AIP-CP723, 2002. pp 343-346, 2004
Kürti J; Zólyomi V: First-principles calculations for the electronic band structures of zone folding non-metallic single-wall carbon nanotubes, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Electronic Properties of Synthetic Nanostructures, Melville, New York: AIP-CP723, 2002. pp 377-380, 2004
Kürti J; Koltai J; Zólyomi V: The role of Van Hove singularities in disorder induced Raman scattering, In: Kuzmany H, Fink J, Mehring M, Roth S (ed) Electronic Properties of Novel Nanostructures, Melville, New York: AIP-CP786, pp 416-419, 2005
Simon F; Kramberger Ch; Pfeiffer R; Kuzmany H; Zólyomi V; Kürti J; Singer PM; Alloul H: Isotope Engineering of Carbon Nanotube Systems, Phys Rev Lett 95: 017401/1-4, 2005
Rusznyák Á; Zólyomi V; Kürti J; Yang S; Kertesz M: Bond-length alternation and charge transfer in a linear carbon chain encapsulated within a single-walled carbon nanotube, Phys Rev B 72: 155420/1-6, 2005
Zólyomi V; Rusznyák Á; Kürti J; Gali Á; Simon F; Kuzmany H; Szabados Á; Surján PR: Semiconductor-to-metal transition of double walled carbon nanotubes induced by inter-shell interaction, phys. stat. sol. (b) 1-4 (2006) /DOI 10.1002/pssb.200669161, 2006
Kürti J; Zólyomi V; Yang S; Kertesz M: Double walled carbon nanotube with the smallest inner diameter: a first principles study, phys. stat. sol. (b) 1-4 (2006) /DOI 10.1002/pssb.200669189, 2006
Pfeiffer R; Simon F; Kuzmany H; Popov VN; Zólyomi V; Kürti J: Tube-Tube Interaction in Double-Wall Carbon Nanotubes, phys. stat. sol. (b) 1-4 (2006) /DOI 10.1002/pssb.200669..., 2006



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