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Preparation and Characterization of C60/Graphene Hybrid Nanostructures

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Published on: May 15, 2018

Does a Sodium Atom Bind to C60?

Jose Pitarch-Ruiz¹, Stefano Evangelisti¹, Daniel Maynau¹

¹Departamento de Quimica-Fisica, Institut de Ciencia Molecular, Universitat de Valencia, Dr. Moliner, 50, E-46100 Burjassot, Valencia, Spain, and Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118, Route de Narbonne, F-31062 Toulouse, Cedex, France.

Journal of Chemical Theory and Computation

|December 4, 2015

Summary

A Multi-Reference Configuration-Interaction study explains the sodium-buckminsterfullerene (NaC60) dipole moment via a charge-transfer state. This method enables multi-reference analysis for larger molecular systems.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

The sodium-buckminsterfullerene (NaC60) system exhibits a significant dipole moment.
Understanding the electronic structure of alkali-metal fullerene complexes is crucial for their applications.

Purpose of the Study:

To investigate the electronic structure of the NaC60 system.
To explain the origin of the experimentally measured dipole moment.
To assess the applicability of Multi-Reference Configuration-Interaction (MRCI) methods for larger systems.

Main Methods:

A Multi-Reference Configuration-Interaction (MRCI) approach was employed.
Calculations utilized local orbitals for computational efficiency.
The study focused on the electronic states of the NaC60 complex.

Main Results:

The calculated dipole moment is consistent with experimental values.
A charge-transfer state, characterized as Na(+)C60(-), successfully explains the observed dipole moment.
MRCI methods using local orbitals are effective for systems with tens of atoms.

Conclusions:

The electronic structure of NaC60 involves significant charge transfer from Na to C60.
MRCI techniques are a viable and powerful tool for studying larger, complex molecular systems.
This work provides insights into the bonding and electronic properties of alkali-metal fullerenes.