n-Diamondynes: Expanding the family of carbon allotropes

• Autor(a) principal: Costa, Deyse G.
• Data de Publicação: 2018
• Outros Autores: Capaz, Rodrigo B., Henrique, Fábio J. F. S., Oliveira, Felipe L., Esteves, Pierre M.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: LOCUS Repositório Institucional da UFV
• Texto Completo: https://doi.org/10.1016/j.carbon.2018.04.073; http://www.locus.ufv.br/handle/123456789/23063
• topic: Carbon allotropes; Electronic properties; Porous materials

A new family of carbon allotropes, called n-diamondynes, is proposed based on the insertion of acetylide units between the sp3-hybridized carbon atoms of diamond. We perform density-functional theory calculations in order to predict their structural, mechanical, vibrational and electronic properties. The variation of these properties with respect to the number of the acetylide moieties is systematically investigated. In addition, using grand-canonical Monte-Carlo simulations with classical force fields, we explore the potential of these porous materials for gas adsorption.