Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes: structural changes and electronic properties as studied by density functional theory.

ABSTRACT:

Context

Molecular modeling of carbon nanotubes and lanthanide double-decker phthalocyanines hybrids is challenging due to the presence of 4f-electrons. In this paper, we analyzed the trends in structural changes and electronic properties when a lanthanide (La, Gd, and Lu) bisphthalocyanine molecule is adsorbed on the surface of two single-walled carbon nanotubes (SWCNTs) models: armchair and zigzag. The density functional theory (DFT) computations showed that the height of bisphthalocyanines complexes (LnPc₂) when adsorbed on a nanotube (LnPc₂+SWCNT) is the structural feature which is most affected by the nanotube model. The formation energy of the LnPc₂+SWCNT hybrid depends on the metal atom and the nanotube chirality. LaPc₂ and LuPc

SUBMITTER: Bolivar-Pineda LM 

PROVIDER: S-EPMC10133082 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature