AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY-Reference-Cited by-同舟云学术

AMELIORATING THE FORMATION OF FULLERENE COMPLEXES WITH AMINO ACIDS: A THEORETICAL STUDY

Published:2011-12-30 Issue:32 Volume:25 Page:4667-4678
ISSN:0217-9792
Container-title:International Journal of Modern Physics B
language:en
Short-container-title:Int. J. Mod. Phys. B

Author:

JALBOUT ABRAHAM F.¹

Affiliation:

1. Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria 04510, México D.F., México

Abstract

The present study is geared towards investigating methods to increase the tendency of fullerene structures to aggregate with biological systems. To accomplish this task, the encapsulation of metals inside a fullerene structure was performed. The calculations performed demonstrate that the Ca @ C 60 structure leads to stronger interactions with amino acids at the DFT-BLYP/DND level of theory. Correlations of the dissociation energies, HOMO/LUMO band gaps and hardness are discussed.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217979211039975

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