We report ab initio calculations on the structure, electronic properties, and Raman spectra of six crystalline phases of three-dimensional (3D) polymeric C-60, all belonging to the Immm space group inferred experimentally from single crystal x-ray diffraction data [S. Yamanaka et al., Phys. Rev. Lett. 96, 76602 (2006)]. All the structures display interplanar bonding connecting a C-60 cage with its eight nearest neighbors and differ in the type of in-plane intercage bonds. Raman spectra reveal high frequency peaks (1700-1800 cm(-1)) due to stretching modes of ethyleniclike bonds which might correspond to Raman peaks at similar frequencies, detected experimentally on pressurized C-60 polymers [K. P. Meletov et al., Chem. Phys. Lett. 341, 453 (2001)].

Zipoli, F., & Bernasconi, M. (2008). First principles study of three-dimensional polymers of C-60: Structure, electronic properties, and Raman spectra. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 77(11), 115432 [10.1103/PhysRevB.77.115432].

First principles study of three-dimensional polymers of C-60: Structure, electronic properties, and Raman spectra

BERNASCONI, MARCO
2008-03

Abstract

We report ab initio calculations on the structure, electronic properties, and Raman spectra of six crystalline phases of three-dimensional (3D) polymeric C-60, all belonging to the Immm space group inferred experimentally from single crystal x-ray diffraction data [S. Yamanaka et al., Phys. Rev. Lett. 96, 76602 (2006)]. All the structures display interplanar bonding connecting a C-60 cage with its eight nearest neighbors and differ in the type of in-plane intercage bonds. Raman spectra reveal high frequency peaks (1700-1800 cm(-1)) due to stretching modes of ethyleniclike bonds which might correspond to Raman peaks at similar frequencies, detected experimentally on pressurized C-60 polymers [K. P. Meletov et al., Chem. Phys. Lett. 341, 453 (2001)].
Articolo in rivista - Articolo scientifico
Simulazioni ab-initio, fullerene
English
115432
Zipoli, F., & Bernasconi, M. (2008). First principles study of three-dimensional polymers of C-60: Structure, electronic properties, and Raman spectra. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 77(11), 115432 [10.1103/PhysRevB.77.115432].
Zipoli, F; Bernasconi, M
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/6071
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