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Interactions of B12N12 fullerenes on graphene and boron nitride nanosheets: A DFT study.
Escobar, J Carreto; Villanueva, M Salazar; Hernández, A Bautista; Cortés-Arriagada, D; Anota, E Chigo.
Afiliação
  • Escobar JC; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Pue., C. P. 72570, Mexico.
  • Villanueva MS; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue., C. P. 72570, Mexico.
  • Hernández AB; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue., C. P. 72570, Mexico.
  • Cortés-Arriagada D; Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, Universidad Tecnológica Metropolitana, Ignacio Valdivieso 2409, P.O. Box 8940577, San Joaquín, Santiago, Chile.
  • Anota EC; Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Pue., C. P. 72570, Mexico. Electronic address: ernesto.chigo@correo.buap.mx.
J Mol Graph Model ; 86: 27-34, 2019 01.
Article em En | MEDLINE | ID: mdl-30321754
In the search of nanomaterials to be used in drug delivery applications, Density Functional Theory calculations were implemented to study the interaction between graphene (G) and hexagonal boron nitride nanosheet (hBNN) with octahedral B12N12 fullerenes. These B12N12 fullerenes were considered in two cases: pristine and the modified one with boron-boron, nitrogen-nitrogen (tetragon) and boron-boron-boron (hexagon) homo-nuclear bonds. The whole systems were analyzed in the gas and aqueous phases. The results reveal for all these systems that the interaction is in the range of physisorption (Eads = from -0.03 to -0.37 eV) for both phases, limiting its functions as a vehicle. However, for the nano-composite: B12N12 fullerene modified and hBNNs, the values of average chemical reactivity and HOMO-LUMO gap decreased whereas the polarity was improved, thereby this combination of quantum descriptors lead them to be considered as potential vehicle for drug delivery.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Compostos de Boro / Fulerenos / Nanoestruturas / Grafite Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Compostos de Boro / Fulerenos / Nanoestruturas / Grafite Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: México País de publicação: Estados Unidos