The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La₂ @ C₈₀

Authors: Zhang, Junfeng; Ge, Mei; Miao, Xiangyang; Li, Shenmin; Hao, Ce; Jia, Xiangfu

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 2, February 2009 , pp. 459-463(5)

Publisher: American Scientific Publishers

Buy & download fulltext article:

Price: $113.00 plus tax (Refund Policy)

Abstract:

A quantum-chemical study on has been performed on the novel endohedral dimetallofullerene La₂ @ C₈₀, focusing on the Raman, infrared and UV-vis spectra. IR and Raman spectra of three different configurations, i.e., D_2h, D_3d and C_2h, are calculated and compared with each other. We find these three different configurations exhibit similar vibrational frequency. The HOMO of D_2h is different from those of the other two, and D_2h has the biggest HOMO-LUMO gap with time depended density function theory (TD-DFT) calculation. The ultraviolet spectrum of D_2h from TDDFT calculation is consistent with experiment results. All analysis verifies that the most stable structure for La₂ @ C₈₀ is not D_3d but D_2h.

Keywords: FULLERENE; METAL; ENDOHEDRAL DOPING; RAMAN; UV; INFRARED; DENSITY FUNCTIONAL THEORY

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2009.1057

Publication date: 2009-02-01

More about this publication?

Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
Editorial Board
Information for Authors
Submit a Paper
Subscribe to this Title
Terms & Conditions
ingentaconnect is not responsible for the content or availability of external websites