### Session W36: Nanoscale Complex Structures

11:15 AM–2:15 PM, Thursday, March 19, 2009
Room: 408

Chair: Wei Pan, Sandia National Laboratories

Abstract ID: BAPS.2009.MAR.W36.7

### Abstract: W36.00007 : Simulating self-assembly of porphyrin nanorods

12:27 PM–12:39 PM

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#### Authors:

Gregory K. Guthe
(Haverford College)

Diacid meso-tetra(4-sulfonatophenyl)porphine (TPPS$_{4}^{2-}$ ) monomers have been shown to self assemble into nanorods with well-defined cross-section$^{1}$ and intriguing photoelectronic properties$^{2}$. However, the structure and conduction mechanism of these nanorods is poorly understood, and questions remain about the aggregation process. Using density functional theory (DFT), we first obtain optimized geometries and atomic-charges for the monomers, which we then use for subsequent molecular dynamics (MD) simulations to observe the initial stages of the self-assembly process. This work uses the resources of the National Energy Research Scientific Computing Center. $^{1}$A.D. Schwab \textit{et al.}, J. Phys. Chem. B \textbf{107}, 11339 (2003). $^{2}$A.D. Schwab \textit{et al.}, Nano Letters \textbf{4}, 1261 (2004).