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

Elastic, strength, electronic properties and vibrational spectra of Ne@C60 (Ih) in its ground electronic state (X 1Ag) 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. D5d, 2. D3d, 3. D2h, 4. C2h(1) and 5. C2h(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 D5d and compression in D2h 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.