Structure and properties of Li@C60–PF6 endofullerene complex

• Li@C60-PF6 endofullerene complex has been studied.
• The complex is stabilized by charge transfer from Li@C60 to PF6 superhalogen.
• The spectral properties of Li@C60-PF6 agree with the experiments.
• Li@C60-PF6 possesses significant nonlinear optical response.

Li@C60 is a prototype endofullerene, which has been widely studied. Employing density functional theory we study the interaction of Li@C60 with PF6 superhalogen, which leads to the formation of Li@C60–PF6 endofullerene complex. The spectral properties such as infrared and UV-visible spectra have been calculated, which agree well with corresponding experimental data. The vibrational assignments and electronic transitions in the complex have been explored. We have noticed that this complex is stabilized by charge transfer from Li@C60 to PF6, which results in its large dipole moment (20 Debye), high mean polarizability (494 a.u.) and significant mean hyperpolarizability (1500 a.u.). We, therefore, believe that Li@C60–PF6 endofullerene complex might attract further attention for their possible electrooptical applications due to its enhanced nonlinear optical properties.

Figure optionsDownload as PowerPoint slide