Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 112, Issue 41, Pages 10325-10332Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp802160b
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Funding
- Ministerio de Educacion y Ciencia of Spain
- European Regional Development Fund [CTQ2007-66461/BQU]
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The current research on molecular-based devices built with highly unsaturated molecules is largely assisted by computational techniques. These modern computational tools are intended to serve (i) to understand the relation between the mechanism of charge transport and the chemical composition of the semiconductors and (ii) to perform the molecular engineering needed to design new and more efficient organic materials. We have studied the case of a rod-shaped conjugated molecule widely used in molecular electronics. The results of multireference perturbation theory up to second order (MRMP2) and complete active space self-consistent field calculations (CASSCF) are compared with the results provided by energy density functionals. Motivated by the diverse accuracy of the results depending on the theoretical method selected, we have systematically studied the physical origin of the discrepancies. We find that a subtle interplay between correlation effects and the self-interaction energy mainly governs the results, which makes it thus difficult to anticipate the quality of a method without knowing in advance its dependence on both effects. We thus encourage careful testing of computational methods for the rational design and understanding of conjugated materials for charge conduits.
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