Electron transport properties of PAl₁₂-based cluster complexes.

ABSTRACT: The electronic transport properties of PAl₁₂-based cluster complexes are investigated by density functional theory (DFT) in combination with the non-equilibrium Green's function (NEGF) method. Joining two PAl₁₂ clusters via a germanium linker creates a stable semiconducting complex with a large HOMO-LUMO gap. Sequential attachment of an electron-donating ligand, N-ethyl-2-pyrrolidone, to one of the two linked clusters results in the shifting of the electronic spectrum of the ligated cluster while the energy levels of the unligated cluster are mostly unchanged. Using this approach, one can eventually align the HOMO of the ligated cluster to the LUMO of the non-ligated cluster, thereby significantly reducing the HOMO-LUMO gap of the complex. As a result, t

SUBMITTER: Shen J 

PROVIDER: S-EPMC9418132 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature