Issue 39, 2020

Chemical bonding between thorium atoms and a carbon hexagon in carbon nanomaterials

Abstract

We explore the unusual nature of chemical bonding of thorium atoms with a ring of six carbon atoms (hexagon) in novel carbon materials. Our ab initio calculations of Th-based metallofullerenes (Th@C60 and Th@C20) and Th bound to benzene or coronene at the Hartree–Fock level with the second order perturbation (MP2) correction accounting for the van der Waals interactions demonstrate that the optimal position of the thorium atom is where it faces the center of a hexagon and is located at a distance of 2.01–2.07 Å from the center. For Th encapsulated in C60 it is found at 2.01 Å, whereas the other local energy minima are shifted to larger energies (0.22 eV and higher). Inside C60 the highest local minimum at 1.17 eV is observed when Th faces the center of the five member carbon ring (pentagon). Based on our calculations for Th with benzene and coronene where the global minimum for Th corresponds to its position at 2.05 Å (benzene) or 2.02 Å (coronene) from the hexagon center, we conclude that a well pronounced minimum is likely to be present in graphene and in a single wall carbon nanotube. The ground state of Th is singlet, and other high spin states (triplet and quintet) lie higher in energy (>1.62 eV). We discuss a potential use of carbon nanomaterials with the 229Th isotope having its nuclear transition in the optical range, for metrological purposes.

Graphical abstract: Chemical bonding between thorium atoms and a carbon hexagon in carbon nanomaterials

Article information

Article type
Paper
Submitted
27 Jul 2020
Accepted
09 Sep 2020
First published
10 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 22501-22507

Chemical bonding between thorium atoms and a carbon hexagon in carbon nanomaterials

A. V. Bibikov, A. V. Nikolaev and E. V. Tkalya, Phys. Chem. Chem. Phys., 2020, 22, 22501 DOI: 10.1039/D0CP03970E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements