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|Type:||Artigo de evento|
|Title:||Structural And Electronic Properties Of A Buckycatcher|
|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.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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