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Organometallic complexes of carbon nanotori

  • Roxana M. del Castillo
  • Alan Miralrio
  • Citlalli Rios
  • Roberto SalcedoEmail author
Original Paper
  • 43 Downloads

Abstract

New organometallic complexes of carbon nanotori were designed and theoretically described by means of density functional theory. After a systematic structural search, it was found that energetically favorable complexes were formed by the metal atoms Cr and Ni, both located at the center of a nanotorus with diameter around 5 Å and 120 carbon atoms. The nature of the metal–nanotorus interaction shows a partial polar–covalent character, different from those found in other well-known organometallic compounds. Interactions were studied through molecular orbitals and thermodynamic stability. Ten bonds are set up between the metal atom and nanotorus, confirmed by electron density topology analysis, showing ten bond critical points among the metal atoms and the surrounding carbon atoms. The response of the induced electron current caused by a magnetic field perpendicular to the nanotorus was analyzed to explain the electron delocalization and aromaticity of the complexes. Only in the case of the chromium complex, the electron density is fully delocalized on the whole complex. According to a geometry-based index of aromaticity, interaction with the metal atom only changes the aromatic character of the carbon rings slightly. Also, induced currents were used to elucidate the presence of a ferrotoroidal behavior. The isolated nanotorus and its compound with a single Ni atom have well-defined ferrotoroidal behavior because they present broken symmetries and could help to design a topological insulator. Meanwhile, the nanotorus with a Cr atom at the center lacks ferrotoroidal behavior as a consequence of the absence of magnetic vortices.

Graphical abstract

Organometallic complex of carbon nanotorus with chromium and induced currents on it by applying an external magnetic field

Keywords

Organometallic compounds Carbon nanotorus Ferrotoroid DFT 

Notes

Acknowledgments

The authors are grateful to UNAM-DGAPA for the Postdoctoral grant of Alan Miralrio. Additionally the authors want to thank María Teresa Vázquez, Oralia Jiménez, Alberto López, Cain González, and Alejandro Pompa for technical help. Many thanks are also due to DGAPA-UNAM for grants corresponding to the DGAPA PAPIIT IN203816 and RN203816 projects.

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Authors and Affiliations

  1. 1.Departamento de Física, Facultad de CienciasUniversidad Nacional Autónoma de MéxicoCiudad de MéxicoMexico
  2. 2.Departamento de CienciasTecnologico de Monterrey, Campus TolucaTolucaMexico
  3. 3.Instituto de Investigaciones en MaterialesUniversidad Nacional Autónoma de MéxicoCiudad de MéxicoMexico

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