Symmetry of the electronic and geometric structures of metallofullerene M@C-74 (M = Be, Mg, Ca, Sr, and Ba) in terms of vibronic coupling

Sato T; Kuzumoto Y; Tokunaga K; Imahori H; Tanaka K

Chemical Physics Letters, Vol.442, No.1-3, 47-52, 2007

DOI10.1016/j.cplett.2007.05.056 Export Citation

Symmetry of the electronic and geometric structures of metallofullerene M@C-74 (M = Be, Mg, Ca, Sr, and Ba) in terms of vibronic coupling

Sato T, Kuzumoto Y, Tokunaga K, Imahori H, Tanaka K

Motion of the encapsulated metal in M@C-74 (M = Be, Mg, Ca, Sr, and Ba) is studied in terms of vibronic coupling using group theory approach. The selection rule for the symmetry of metal motion is presented. This agrees well with experimental findings for Ca@C-74. The metal motion can be regarded as a pseudo-Jahn-Teller effect. The electronic structures and adiabatic potential surfaces Of M@C-74 are calculated using the tight-binding approximation. (C) 2007 Elsevier B.V. All rights reserved.