A New Class of Supramolecular Wires

Journal Article · Mon Jan 01 04:00:00 EST 2007 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp076329p· OSTI ID:958819

Sumpter, Bobby G ^[1]; Meunier, Vincent ^[1]; Castellano, Ronald K ^[1]; Lampkins, Andrew J ^[1]; Li, Hengfeng ^[2]; Valeev, Edward F ^[3]

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1. ORNL
2. University of Florida
3. Virginia Polytechnic Institute and State University (Virginia Tech)

We present an unconventional approach to 1-D supramolecular wires based on the self-assembly of donor-sigma-acceptor molecules. The concept is demonstrated using one class of these systems, 1-aza-adamantanetriones (AATs), that are well-characterized in terms of their solution/solid-state self-assembly and chemical manipulation. Our results show that accompanying spontaneous organization of the molecules into 1-D periodic arrays is delocalization of the frontier molecular orbitals through the saturated tricyclic cores of the monomers that spans the entire system. The electronic band structure for the 1-D wire reveals significant dispersion and can be tuned from the insulating regime to the semiconducting regime by suitable chemical functionalization of the core. The theoretical understanding of this new class of supramolecular structures sets the stage for the tailored design of novel functional materials that are alternative to those comprised of traditional -conjugated systems

• Research Organization: Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Center for Computational Sciences
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 958819
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 51 Vol. 111; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ELECTRONIC STRUCTURE
MONOMERS
ONE-DIMENSIONAL CALCULATIONS
ORGANIC COMPOUNDS
WIRES