An initio simulations of quantum transport: SI clusters and fullerene chains

Christopher Roland, Vincent Meunier, Brian Larade, Jeremy Taylor, Hong Guo

Research output: Contribution to journalConference articlepeer-review

2 Scopus citations


The I-V characteristics of small Sin clusters and short C20 chains between atomistic Al leads were calculated using a new ab initio transport code based on a nonequilibrium Greens function formalism. All of the Si clusters display metallic I-V characteristics, with typical conductances ranging between two and three (units Go = 2e2/h). The transport properties of these molecular devices may be understood in terms of both the bandstructure of electrodes, and the molecular levels of the clusters as modified by the lead environment. Turning to the shortC20 chains, these behave as short nanowires whose transmission depends sensitively on the orientation and distance between the individual C20 molecules. Transportthrough the molecular chains is accompanied by a significant amount of charge transfer, which however remains localized at the electrode/molecular interface.

Original languageEnglish (US)
Pages (from-to)145-154
Number of pages10
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2002
EventNanostructured Interfaces - San Francisco, CA, United States
Duration: Apr 2 2002Apr 4 2002

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


Dive into the research topics of 'An initio simulations of quantum transport: SI clusters and fullerene chains'. Together they form a unique fingerprint.

Cite this