Combined DFT and Molecular Mechanics Modeling of the Adsorption of Semiconducting Molecules on an Ionic Substrate: PTCDA and CuPc on NaCl
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c05590
Abstract: Experimental results suggest that molecular geometry and energies can be influenced by the presence of thin film substrates as well as surrounding molecules. It is imperative that computational models take this influence into account. The… read more here.
Keywords: molecular mechanics; chemistry; geometry; ptcda ... See more keywords
The influence of an interfacial hBN layer on the fluorescence of an organic molecule
Sign Up to like & getrecommendations! Published in 2020 at "Beilstein Journal of Nanotechnology"
DOI: 10.3762/bjnano.11.149
Abstract: We investigated the ability of a single layer of hexagonal boron nitride (hBN) to decouple the excited state of the organic molecule 3,4,9,10-perylene tetracarboxylic dianhydride (PTCDA) from the supporting Cu(111) surface by Raman and fluorescence… read more here.
Keywords: hbn; fluorescence; ptcda; layer ... See more keywords