Computational analysis of transition metal doped nanotubes and their application to molecular electronics

Dan A. Buzatu, Freddy T. Nguyen, Shreedhar N. Reddy, Jerry A. Darsey

Research output: Contribution to journalReview articlepeer-review

2 Scopus citations

Abstract

We have previously proposed molecular circuits designed from polyaniline polymer strands, polyacetylene polymer strands and charge transfer salts acting as transistors. Due to unique properties that are demonstrated in this manuscript, we propose the use of carbon single wall nanotubes and transition metal endo-hedrally doped single wall carbon nanotubes (SWNTs) for utilization in molecular electronics. Different transition metals were used in a systematic fashion to manipulate the molecular orbital energy gap (HOMO-LUMO gap) of metallic (Cn = (n = m)) nanotubes. Gradient corrected, Density Functional Theory (DFT) Self Consistent Field (SCF) calculations were used to calculate molecular orbital energy levels, HOMO-LUMO gaps, electron affinities, ionization energies and other electronic properties for these molecules. The effect that a SWNT's length has on its HOMO-LUMO gap was investigated. DFT-SCF calculations were also used to demonstrate how multiple metal filled nanotubes could be used to construct a molecular nanotube based transistor.

Original languageEnglish
Pages (from-to)99-105
Number of pages7
JournalJournal of Computational and Theoretical Nanoscience
Volume1
Issue number1
StatePublished - Mar 2004
Externally publishedYes

Keywords

  • DFT-SCF Calculations
  • Metal Doped Nanotubes
  • Molecular Electronics
  • Nanocircuits
  • Nanotube Transistor
  • Nanowires

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