DECIPHERING THE ROLE OF THE C70 NANOFLASK ON CHEMICAL REACTIVITY OF ATOMIC NITROGEN BY CAR-PARRINELLO MOLECULAR DYNAMICS

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Details
  • Presentation type: Apresentação Oral Assíncrona /Asynchronous Oral Communications
  • Track: Computational Chemistry
  • Keywords: molecular dynamics; Car-Parrinello; nanoflak;
  • 1 Universidade Estadual de Goiás

DECIPHERING THE ROLE OF THE C70 NANOFLASK ON CHEMICAL REACTIVITY OF ATOMIC NITROGEN BY CAR-PARRINELLO MOLECULAR DYNAMICS

Núbia Maria Nunes Rodrigues

Universidade Estadual de Goiás

Abstract

Analisamos a reatividade do nitrogênio atômico no interior de um fulereno C70.
Utilizamos dinâmica molecular de Car-Parrinelo para analisar o sistema.
Comprovamos para esse sistema os resultados obtidos experimentalmente por Morinaka e colaboradores.

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