Molecular dynamics simulations of nanosheets of polymeric carbon nitride and comparison with experimental observations

Chamorro-Posada, Pedro ; Martín-Ramos, Pablo (Universidad de Zaragoza) ; Sánchez-Arévalo, Francisco M. ; Dante, Roberto C.

Resumen: A computational study of the properties of polymeric carbon nitride using molecular dynamics is presented. The analysis of ideal infinite-extent sheets permits to evaluate the effect of temperature on the network of hydrogen bonds responsible for the linkage of the material. The weakening of this binding mechanism at sufficiently high temperatures, together with the inter-layer interactions characteristic of this type of 2D materials, is shown to determine the conformation properties of polymeric carbon nitride at the nanoscale. The results obtained from the simulation of finite samples in the canonical ensemble at varying temperatures are consistent with those from the characterization of our experimentally synthesized samples. Hydrogen bonding between adjacent polymer ribbons leads this process and is the cause of the typical crumpled structure of this material.

Idioma: Inglés

DOI: 10.1080/1536383X.2017.1419341

Año: 2018

Publicado en: FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES 26, 3 (2018), 137-144
ISSN: 1536-383X

Factor impacto JCR: 1.411 (2018)

Categ. JCR: MATERIALS SCIENCE, MULTIDISCIPLINARY rank: 219 / 293 = 0.747 (2018) - Q3 - T3
Categ. JCR: NANOSCIENCE & NANOTECHNOLOGY rank: 80 / 94 = 0.851 (2018) - Q4 - T3
Categ. JCR: PHYSICS, ATOMIC, MOLECULAR & CHEMICAL rank: 29 / 36 = 0.806 (2018) - Q4 - T3
Categ. JCR: CHEMISTRY, PHYSICAL rank: 121 / 148 = 0.818 (2018) - Q4 - T3

Factor impacto SCIMAGO: 0.34 - Atomic and Molecular Physics, and Optics (Q2) - Materials Science (miscellaneous) (Q2) - Physical and Theoretical Chemistry (Q2) - Organic Chemistry (Q2) - Nanoscience and Nanotechnology (Q2)

Financiación: info:eu-repo/grantAgreement/ES/MINECO/TEC2015-69665-R

Tipo y forma: Article (PrePrint)

Área (Departamento): Area Ingeniería Agroforestal (Dpto. CC.Agrar.y Medio Natural)