Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/81203
Título: | Adhesion of bis-salphen-based coordination polymers to graphene: insights from free energy perturbation study |
Autor(es): | Pyrlin, Sergey Lenzi, Veniero Silva, Alexandre Ramos, Marta M. D. Marques, L. |
Palavras-chave: | Salphen base Metal-organic Molecular dynamics Free energy Self-assembly |
Data: | 26-Out-2022 |
Editora: | Multidisciplinary Digital Publishing Institute (MDPI) |
Revista: | Polymers |
Citação: | Pyrlin, S.; Lenzi, V.; Silva, A.; Ramos, M.; Marques, L. Adhesion of Bis-Salphen-Based Coordination Polymers to Graphene: Insights from Free Energy Perturbation Study. Polymers 2022, 14, 4525. https://doi.org/10.3390/polym14214525 |
Resumo(s): | Manipulation of nanoscale objects using molecular self-assembly is a potent tool to achieve large scale nanopatterning with small effort. Coordination polymers of bis-salphen compounds based on zinc have demonstrated their ability to align carbon nanotubes into micro-scale networks with an unusual “rings-and-rods” pattern. This paper investigates how the compounds interact with pristine and functionalized graphene using density functional theory calculations and molecular dynamic simulations. Using the free energy perturbation method we will show how the addition of phenyl side groups to the core compound and functionalization of graphene affect the stability, mobility and conformation adopted by a dimer of bis-(Zn)salphen compound adsorbed on graphene surface and what it can reveal about the arrangement of chains of bis-(Zn)salphen polymer around carbon nanotubes during the self-assembly of microscale networks. |
Tipo: | Artigo |
URI: | https://hdl.handle.net/1822/81203 |
DOI: | 10.3390/polym14214525 |
e-ISSN: | 2073-4360 |
Versão da editora: | https://www.mdpi.com/2073-4360/14/21/4525 |
Arbitragem científica: | yes |
Acesso: | Acesso aberto |
Aparece nas coleções: |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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polymers-14-04525.pdf | 4,75 MB | Adobe PDF | Ver/Abrir |
Este trabalho está licenciado sob uma Licença Creative Commons