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|Type:||Artigo de periódico|
|Title:||C-60-derived nanobaskets: stability, vibrational signatures, and molecular trapping|
|Author:||dos Santos, SG|
|Abstract:||C-60-derived nanobaskets, with chemical formulae (symmetry point group) C40H10 (C-5v), C39H12 (C-3v), C46H12 (C-2v), were investigated. Molecular dynamic simulations (MDSs) indicate that the molecules preserve their bonding frame for temperatures up to 300 K (simulation time 100 ps), and maintain atomic cohesion for at least 4 ps at temperatures up to 3500 K. The infrared spectra of the C-60-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 C-60-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 (similar to 1.0 eV), 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.|
|Editor:||Iop Publishing Ltd|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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