Properties of He@C₆₀ studied via structure distortions

Density functional theory at B3PW91/6-31G level was employed to investigate the elastic, strength, vibrational spectra and electronic properties of He@C₆₀(I_h) in its ground electronic state (X ¹A_g) via structure distortions. The elastic properties were derived from the potential energy curves (PECs) in all of the five independent directions of the molecule with distorted symmetries by 1. D_5d, 2. D_3d, 3. D_2h, 4. C_2h(1) and 5. C_2h(2). PECs were examined towards where the structure of He@C₆₀ was destroyed and therefore the necessary energies were obtained, which illuminated the stability of He@C₆₀. PECs are accurately fitted into 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 design of single electron devices. Time-dependent B3PW91/6-31G analysis predicted significant electronic spectra changes associated with structure distortions. Properties have been compared with those in C₆₀.