Realistic calculations of carbon-based disordered systems

Author(s)

Rocha, A. R. ^[1] ; Rossi, Mariana ^[2] ; da Silva, Antonio J. R. ^{[2, 3]} ; Fazzio, A. ^{[2, 1]}

Affiliation

^[1] Univ Fed ABC Santo Andre, Ctr Ciencias Nat & Humanas, Sao Paulo - Brazil

^[2] Univ Sao Paulo, Inst Fis, BR-05315970 Sao Paulo, SP - Brazil

^[3] Lab Nacl Luz Sincrotron, Campinas, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF PHYSICS D-APPLIED PHYSICS; v. 43, n. 37 SEP 2 2010.
• Web of Science Citations: 11

Abstract

Carbon nanotubes rank amongst potential candidates for a new family of nanoscopic devices, in particular for sensing applications. At the same time that defects in carbon nanotubes act as binding sites for foreign species, our current level of control over the fabrication process does not allow one to specifically choose where these binding sites will actually be positioned. In this work we present a theoretical framework for accurately calculating the electronic and transport properties of long disordered carbon nanotubes containing a large number of binding sites randomly distributed along a sample. This method combines the accuracy and functionality of ab initio density functional theory to determine the electronic structure with a recursive Green's functions method. We apply this methodology on the problem of nitrogen-rich carbon nanotubes, first considering different types of defects and then demonstrating how our simulations can help in the field of sensor design by allowing one to compute the transport properties of realistic nanotube devices containing a large number of randomly distributed binding sites. (AU)

• FAPESP's process: 05/59581-6 - Simulation and modeling of nanostructures and complex materials
• Grantee: Adalberto Fazzio
• Support Opportunities: Research Projects - Thematic Grants