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|Type:||Artigo de periódico|
|Title:||C60-derived Nanobaskets: Stability, Vibrational Signatures, And Molecular Trapping|
|Author:||Dos Santos S.G.|
|Abstract:||C60-derived nanobaskets, with chemical formulae (symmetry point group) C40H10 (C5v), C39H 12 (C3v), C46H12 (C2v), were investigated. Molecular dynamic simulations (MDSs) indicate that the molecules preserve their bonding frame for temperatures up to 300K (simulation time 100ps), and maintain atomic cohesion for at least 4ps at temperatures up to 3500K. The infrared spectra of the C60-derived nanobaskets were simulated through density functional theory (DFT) calculations, allowing for the attribution of infrared signatures specific to each carbon nanobasket. The possibility of using C60-derived nanobaskets as molecular containers is demonstrated by performing a DFT study of their bonding to hydrogen, water, and L-alanine. The carbon nanostructures presented here show a higher bonding energy (∼1.0eV), suggesting that a family of nanostructures, C n-derived (n = 60,70,76,80, etc) nanobaskets, could work as molecular containers, paving the way for future developments such as tunable traps for complex molecular systems. © 2009 IOP Publishing Ltd.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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