Mechanical and electronic properties of endofullerene Ne@C₆₀ studied via structure distortions

Abstract

Elastic, strength, electronic properties and vibrational spectra of Ne@C₆₀ (I _h) in its ground electronic state (X ¹A_g) were investigated with density functional theory at B3PW91/6-31G level via structure distortions. The elastic properties were obtained from the potential energy curves (PECs) in all of the five independent distortional directions of the molecule with symmetries of 1. D _5d, 2. D _3d, 3. D _2h, 4. C _2h(1) and 5. C _2h(2). PECs were examined where the structure of Ne@C₆₀ was destroyed. The necessary energies to destroy the structure were thus obtained, which illuminated the stability of Ne@C₆₀. PECs were found to be anisotropic and were accurately fitted to polynomials. Elongations in the direction of D _5d and compression in D _2h encountered potential energy surface cross-linkages, which might be considered as a single electron pump for further application in the design of single electron devices. Time-dependent B3PW91/6-31G analysis predicted significant electronic spectra changes associated with structure distortions. Similarities and differences of the properties were compared with those in C₆₀ and He@C₆₀.

Keywords:

• Ne@C₆₀
• endohedral fullerene
• DFT
• elastic properties
• electronic properties
• electronic spectrum

Acknowledgements

This work was supported by the National Nature Science Foundation (No. 50572089), (No. 50672075) and the Xi’an S&T Research Foundation (GG05015, GG06023). Part of the calculations was performed in the High Performance Computing Center of Northwestern Polytechnical University.