Adsorption mechanism, structural and electronic properties: 4-Phenylpyridine & undoped or doped (B or Si) C60

Gokpek Y., BİLGE M., BİLGE M. D., ALVER Ö., PARLAK C.

JOURNAL OF MOLECULAR LIQUIDS, vol.238, pp.225-228, 2017 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 238
  • Publication Date: 2017
  • Doi Number: 10.1016/j.molliq.2017.04.128
  • Journal Name: JOURNAL OF MOLECULAR LIQUIDS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.225-228
  • Keywords: Adsorption mechanism, NBO, C60 fullerene, DFT, INTERMOLECULAR INTERACTIONS, AMINO-ACID, FULLERENE, DERIVATIVES, SURFACE, C-60, DFT, NANOPARTICLES, NMR
  • Anadolu University Affiliated: Yes

Abstract

Interaction mechanisms of fullerene derivatives and various types of molecules have been paid increasing attention. In this research, interaction mechanism, structural and electronic properties, natural bond orbital (NBO) analyses of 4-Phenylpyridine (4-phpy) interacted undoped or doped (B or Si) C60 fullerenes were examined based on quantum mechanical calculations. Bond order and binding energy results suggest a possible chemisorption between nitrogen atom of 4-phpy and boron or silicon atoms of doped fullerene cages and the examined B or Si-doped complexes yielded with higher binding energies in water media calculations. Results also show that unlike C60...4-phpy indicating a very weak binding energy, B or Si doped C60 fullerenes can be used to carry 4-phpy molecule for various purposes including drug delivery systems. (C) 2017 Elsevier B.V. All rights reserved.