Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes
| Autor: | Yuri Tanuma, Christopher P. Ewels, Toru Maekawa |
|---|---|
| Přispěvatelé: | Institut des Matériaux Jean Rouxel (IMN), Université de Nantes - UFR des Sciences et des Techniques (UN UFR ST), Université de Nantes (UN)-Université de Nantes (UN)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Ecole Polytechnique de l'Université de Nantes (EPUN), Université de Nantes (UN)-Université de Nantes (UN), Toyo University, Inoue Enryo Memorial Grant of Toyo University BI-FR/21-22-PROTEUS-003French governmental bursary JP19-00207Region Pays de la Loire 'Paris Scientifiques 2017', Grant Number 09375. |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Fullerene Hydrogen Ewels General Chemical Engineering growth chemistry.chemical_element Tanuma Fraction (chemistry) 010402 general chemistry 01 natural sciences 7. Clean energy DFT Inorganic Chemistry functionalisation Computational chemistry Brute force 0103 physical sciences Physics::Atomic and Molecular Clusters xTB General Materials Science Physics::Atomic Physics 010303 astronomy & astrophysics Crystallography nanotechnology interstellar fullerene T Condensed Matter Physics Systematic testing 0104 chemical sciences 3. Good health C. Methodological Investigation for Hydrogen Addition to Small Cage Carbon Fullerenes fullerene Maekawa REBO chemistry QD901-999 [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Y hydrogenation Cage Carbon |
| Zdroj: | Crystals Crystals, MDPI, 2021, 11 (11), pp.1334. ⟨10.3390/cryst11111334⟩ Crystals, Vol 11, Iss 1334, p 1334 (2021) Volume 11 Issue 11 |
| ISSN: | 2073-4352 |
| DOI: | 10.3390/cryst11111334⟩ |
| Popis: | Hydrogenated small fullerenes (Cn, n < 60) are of interest as potential astrochemical species, and as intermediates in hydrogen-catalysed fullerene growth. However, the computational identification of key stable species is difficult due to the vast configurationally space of structures. In this study, we explored routes to predict stable hydrogenated small fullerenes. We showed that neither local fullerene geometry nor local electronic structure analysis was able to correctly predict subsequent low-energy hydrogenation sites, and sequential stable addition searches also sometimes failed to identify most stable hydrogenated fullerene isomers. Of the empirical and semi-empirical methods tested, GFN2-xTB consistently gave highly accurate energy correlations (r > 0.99) to full DFT-LDA calculations at a fraction of the computational cost. This allowed identification of the most stable hydrogenated fullerenes up to 4H for four fullerenes, namely two isomers of C28 and C40, via “brute force” systematic testing of all symmetry-inequivalent combinations. The approach shows promise for wider systematic studies of smaller hydrogenated fullerenes. |
| Databáze: | OpenAIRE |
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