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(Ih) in its ground electronic state (X 1Ag) 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. D5d, 2. D3d, 3. D2h, 4. C2h(1) and 5. C2h(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 D5d and compression in D2h 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.