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Transport and Spectroscopy

A fundamental challenge in nanoscience is to understand and control electron flow through individual molecules and nanostructures. Several ongoing internal and user projects in the Theory Facility currently address this subject, including quantitative calculations of molecular resonances at metal surfaces and the conductance and IV characteristics of molecular junctions

Contact dependence of the conductance of H2 molecular junctions
Collaborator: Steven G. Louie, Molecular Foundry

Renormalization of molecular electronic levels at metal-molecule interfaces
Foundry users M. S. Hybertsen, G. W. Flynn, Columbia University

Negative differential resistance in hybrid organic-Si molecular junctions
Foundry Users: Su Ying Quek, E. Kaxiras, Harvard University

Tuning the spin state of a single C60 molecule
Collaborators: Joel E. Moore, Michael F. Crommie, UC Berkeley

Charge transport of alkanethiol self -assembled monolayers on Au(111)
Collaborators: Yabing Qi, Frank Ogletree, Miquel Salmeron, Imaging and Manipulation Facility
Foundry Users: Prof. Jaume Veciana Miró, Dr. Imma Ratera, Institut Catalá de Nanotecnologia

Conductance of Amine Linked Single Molecule Junctions
Foundry Users: M. S. Hybertsen and L. Venkataraman, Columbia University
Spin transport in nanoscale junctions, 2006-present
Foundry User: J. R. Chelikowsky, University of Texas at Austin
Theory of quantum transport in nanoscale and molecular devices, 2004-present
Foundry User: J. Bernholc, North Carolina State University
Theoretical modeling of a carbon nanotube hetero-junction and comparison with experiments, 2007-present
Foundry User: J. Hone, Columbia University
Engineering the optical properties of polyfluorenes through mechanical manipulation, 2007-present
Foundry User: F. Liu, University of Utah
First-principles studies of switching in rotaxane molecular electronics, 2007-present
Foundry User: V. Submaranian, UC-Berkeley
Electron and spin transport in graphene nanoribbons and nanoconstrictions, 2007-present
Foundry User: Y.-W. Son, Konkuk University, South Korea
Conductance and thermopower of single-molecule junctions, 2007-present
Collaborators: A. Majumdar, R. Segalman, UC-Berkeley