The enormous potential of carbon nanotubes (CNTs) as primary components in electronic devices and NEMS necessitates the understanding and predicting of the effects of mechanical deformation on electron transport in CNTs. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the CNT. However, the computational expense of these simulations limits the size of the CNTs that can be studied with this technique and a direct analysis of CNTs of the dimension used in nano-electronic devices seems prohibitive at the present. Here a computationally effective mixed finite element/tight-binding approach able to simulate the electromechanical behavior of CNTs devices is presented. The TB code is carefully designed to realize orders-of-magnitude reduction in computational time in calculating deformation-induced changes in electrical transport properties of the nanotubes. The FE-TB computational approach is validated in a simulation of laboratory experiments on a multiwall CNT and then used to demonstrate the role of the multiwall structure in providing robustness to conductivity in the event of imposed mechanical deformations.

Pantano, A., Buongiorno Nardelli, M. (2009). Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes. ACS NANO, 3(10), 3266-3272 [10.1021/nn900795n].

Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes

PANTANO, Antonio;
2009-01-01

Abstract

The enormous potential of carbon nanotubes (CNTs) as primary components in electronic devices and NEMS necessitates the understanding and predicting of the effects of mechanical deformation on electron transport in CNTs. In principle, detailed atomic/electronic calculations can provide both the deformed configuration and the resulting electrical transport behavior of the CNT. However, the computational expense of these simulations limits the size of the CNTs that can be studied with this technique and a direct analysis of CNTs of the dimension used in nano-electronic devices seems prohibitive at the present. Here a computationally effective mixed finite element/tight-binding approach able to simulate the electromechanical behavior of CNTs devices is presented. The TB code is carefully designed to realize orders-of-magnitude reduction in computational time in calculating deformation-induced changes in electrical transport properties of the nanotubes. The FE-TB computational approach is validated in a simulation of laboratory experiments on a multiwall CNT and then used to demonstrate the role of the multiwall structure in providing robustness to conductivity in the event of imposed mechanical deformations.
2009
Pantano, A., Buongiorno Nardelli, M. (2009). Simulation of the Electromechanical Behavior of Multiwall Carbon Nanotubes. ACS NANO, 3(10), 3266-3272 [10.1021/nn900795n].
File in questo prodotto:
File Dimensione Formato  
ACSNano_Pantano2009.pdf

Solo gestori archvio

Descrizione: Articolo principale
Dimensione 3.48 MB
Formato Adobe PDF
3.48 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
ACSNano_Pantano2009.pdf

Solo gestori archvio

Dimensione 3.48 MB
Formato Adobe PDF
3.48 MB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10447/41079
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 9
  • ???jsp.display-item.citation.isi??? 10
social impact