; Luo, Y.] Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem, S-10691 Stockholm, Sweden
; [Gao, B.
; Wu, Z. Y.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
; [Hu, Z. P.
; Yang, J. L.
; Luo, Y.] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
; [Lu, Wei] Chinese Acad Sci, Shanghai Inst Tech Phys, Natl Lab Infrared Phys, Shanghai 200083, Peoples R China
We report hybrid density functional theory calculations for inelastic electron tunneling spectroscopy (IETS) of a single metallofullerene Gd@C(82). It is found that the metal atom inside the carbon cage can have significant impact on the IETS spectral profiles of the system, by modulating both the vibration and electron density. It is demonstrated that the IETS signals are very sensitive to the changes in the metal position and charge states, so that provide a unique tool for identifying the metal-cage coupling in metallofullerenes. (C) 2010 American Institute of Physics. [doi:10.1063/1.3455905]
Jiang, J,Gao B,Gao, B,et al. Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy[J]. APPLIED PHYSICS LETTERS,2010,96(25):253110.
Jiang, J.,高斌.,Gao, B.,Hu, ZP.,Lu, W.,...&吴自玉.(2010).Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy.APPLIED PHYSICS LETTERS,96(25),253110.
Jiang, J,et al."Identification of metal-cage coupling in a single metallofullerene by inelastic electron tunneling spectroscopy".APPLIED PHYSICS LETTERS 96.25(2010):253110.