Eur. Phys. J. D 17, 205-212 (2001)
https://doi.org/10.1007/s100530170023

Structural and vibrational properties of C₃₆ and its oligomers (C₃₆)_M=2,3,4 by tight-binding molecular dynamics

¹ University "Babeş-Bolyai" , Faculty of Physics, 3400 Cluj-Napoca, Romania
² The Institute of Physical and Chemical Research (RIKEN), Wako-shi, 351-01 Saitama, Japan

Corresponding author: ^a tbeu@phys.ubbcluj.ro

Received: 24 November 2000
Revised: 24 August 2001
Published online: 15 November 2001

Abstract

Non-orthogonal tight-binding molecular-dynamics is employed to calculate structural and vibrational properties of C₃₆ and its oligomers (C₃₆)_M=2,3,4. The lowest energy configuration of the C ₃₆ cage is confirmed to have D_6h symmetry. For the dimer, too, the D_2h structure reported in the literature is found. The vibrational spectrum is identified with the power spectrum of the displacement autocorrelation function. Additional vibrational properties are extracted from the dynamical matrix. For the monomer, fair agreement with available ab initio calculations is achieved, with comparatively smaller deviations in the Raman-frequencies than for published semi-empirical calculations. The features of the vibrational modes are correlated with the structural properties of the oligomers.