Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory

Journal article


Publication Details

Author(s): Sharapa D, Margraf JT, Heßelmann A, Clark T
Journal: Journal of Chemical Theory and Computation
Publisher: AMER CHEMICAL SOC
Publication year: 2017
Volume: 13
Journal issue: 1
Pages range: 274-285
ISSN: 1549-9618


Abstract

The self-assembly of molecular building blocks is a promising route to low-cost nanoelectronic devices. It would be very appealing to use computer-aided design to identify suitable molecules. However, molecular self-assembly is guided by weak interactions, such as dispersion, which have long been notoriously difficult to describe with quantum chemical methods. In recent years, several viable techniques have emerged, ranging from empirical dispersion corrections for DFT to fast perturbation and coupled-cluster theories. In this work, we test these methods for the dimer of the prototypical building block for nanoelectronics, C-60-fullerene. Benchmark quality data is obtained from DFT-based symmetry adapted perturbation theory (SAPT), the adiabatic-connection fluctuation dissipation (ACFD) theorem using an adiabatic LDA kernel, and domain-based local pair natural orbital (DLPNO) coupled-pair and coupled-cluster methods. These benchmarks are used to evaluate economical dispersion-corrected DFT methods, double-hybrid DFT functionals, and second-order Moller-Plesset theory. Furthermore, we provide analytical fits to the benchmark interaction curves, which can be used for a coarse-grain description of fullerene self-assembly. These analytical expressions differ significantly from those reported previously based on bulk data.


FAU Authors / FAU Editors

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Heßelmann, Andreas PD Dr.
Lehrstuhl für Theoretische Chemie
Sharapa, Dmytro Dr.
Computer-Chemie-Centrum


External institutions
University of Florida


How to cite

APA:
Sharapa, D., Margraf, J.T., Heßelmann, A., & Clark, T. (2017). Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory. Journal of Chemical Theory and Computation, 13(1), 274-285. https://dx.doi.org/10.1021/acs.jctc.6b00869

MLA:
Sharapa, Dmytro, et al. "Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory." Journal of Chemical Theory and Computation 13.1 (2017): 274-285.

BibTeX: 

Last updated on 2018-14-12 at 08:38