From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes

Journal of the American Chemical Society
Bun ChanKimihiko Hirao

Abstract

We have carried out large-scale computational quantum chemistry calculations on the K computer to obtain heats of formation for C60 and some higher fullerenes with the DSD-PBE-PBE/cc-pVQZ double-hybrid density functional theory method. Our best estimated values are 2520.0 ± 20.7 (C60), 2683.4 ± 17.7 (C70), 2862.0 ± 18.5 (C76), 2878.8 ± 13.3 (C78), 2946.4 ± 14.5 (C84), 3067.3 ± 15.4 (C90), 3156.6 ± 16.2 (C96), 3967.7 ± 33.4 (C180), 4364 (C240) and 5415 (C320) kJ mol(-1). In our assessment, we also find that the B3-PW91-D3BJ and BMK-D3(BJ) functionals perform reasonably well. Using the convergence behavior for the calculated per-atom heats of formation, we obtained the formula ΔfH per carbon = 722n(-0.72) + 5.2 kJ mol(-1) (n = the number of carbon atoms), which enables an estimation of ΔfH for higher fullerenes more generally. A slow convergence to the graphene limit is observed, which we attribute to the relatively small proportion of fullerene carbons that are in "low-strain" regions. We further propose that it would take tens, if not hundreds, of thousands of carbons for a fullerene to roughly approach the limit. Such a distinction may be a contributing factor to the discrete properties between the two types of nanomaterials. ...Continue Reading

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Citations

May 27, 2017·Journal of Chemical Theory and Computation·Bun Chan
Jan 1, 2020·Journal of Computational Chemistry·Prajay Patel, Angela K Wilson
Jul 19, 2017·Journal of Computational Chemistry·Bun ChanKimihiko Hirao
Oct 1, 2019·Cognitive Neurodynamics·Arturo Tozzi, James F Peters
Nov 10, 2018·The Journal of Chemical Physics·Cole M JohnsonSo Hirata
Sep 17, 2016·Journal of Computational Chemistry·Michio KatoudaTakahito Nakajima
Aug 12, 2021·Physical Chemistry Chemical Physics : PCCP·Bun Chan, Amir Karton
Apr 25, 2018·The Journal of Physical Chemistry. a·Simone L WaiteAlister J Page
Dec 7, 2018·The Journal of Physical Chemistry. a·Amir KartonAlister J Page

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