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Type: Artigo de evento
Title: Structural And Electronic Properties Of A Buckycatcher
Author: Flores M.Z.S.
Sato F.
Galvao D.S.
Abstract: In the present work we report preliminary molecular mechanics and molecular dynamics results for the structural and dynamical properties of a recently synthesized new buckycatcher (BCKY). Our results show the existence of three stable conformers with small relative difference energy among them but presenting a high barrier to thermal interconversion. When the C60 is encapsulated the difference energy among the different complexed conformers is increased but a thermal barrier interconversion is now possible. The nature of the electronic interaction between C60 and BCKY is also addressed. © 2009 Materials Research Society.
Rights: fechado
Identifier DOI: 
Date Issue: 2008
Appears in Collections:Unicamp - Artigos e Outros Documentos

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