Research Mentor(s)

Riemann, Andreas

Description

Molecular adsorption can be accurately studied using computational chemistry methods. Experimental results suggest that molecular geometry and energies can be influenced by the presence of thin film substrates as well as surrounding molecules. In our study, Density Functional Theory (DFT) and Molecular Mechanics (MM) are used to model the configurations of the organic semiconducting materials, Perylene Tetracarboxylic Dianhydride, C24H8O6 (PTCDA), and Copper Phthalocyanine, C34H16CuN8 (CuPc), as adsorbed on single and double layer NaCl substrates of various dimensions and charge settings. After geometry and charge optimization of the molecules using DFT, the molecular geometries are optimized under different environments using computational calculations with specific force field settings in HyperChem software using MM. Energies and geometries of the molecules are then recorded and results are compared to experimental results as detailed in Burke et al, 2018. As we evaluate our computational findings, we can see that our results directly reflect those found experimentally by Burke et al, 2018. This supports the idea that this method of simulation can produce reliable models in the field of physical chemistry of molecular adsorption.

Document Type

Event

Start Date

18-5-2020 12:00 AM

End Date

22-5-2020 12:00 AM

Department

Physics and Astronomy

Genre/Form

student projects, posters

Type

Image

Keywords

Solid State Physics, Semiconductors, Molecular Adsorption

Rights

Copying of this document in whole or in part is allowable only for scholarly purposes. It is understood, however, that any copying or publication of this document for commercial purposes, or for financial gain, shall not be allowed without the author’s written permission.

Language

English

Format

application/pdf

Included in

Physics Commons

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May 18th, 12:00 AM May 22nd, 12:00 AM

Modeling Adsorption of Molecular Semiconductors on an Ionic Substrate: PTCDA and CuPc on NaCl

Molecular adsorption can be accurately studied using computational chemistry methods. Experimental results suggest that molecular geometry and energies can be influenced by the presence of thin film substrates as well as surrounding molecules. In our study, Density Functional Theory (DFT) and Molecular Mechanics (MM) are used to model the configurations of the organic semiconducting materials, Perylene Tetracarboxylic Dianhydride, C24H8O6 (PTCDA), and Copper Phthalocyanine, C34H16CuN8 (CuPc), as adsorbed on single and double layer NaCl substrates of various dimensions and charge settings. After geometry and charge optimization of the molecules using DFT, the molecular geometries are optimized under different environments using computational calculations with specific force field settings in HyperChem software using MM. Energies and geometries of the molecules are then recorded and results are compared to experimental results as detailed in Burke et al, 2018. As we evaluate our computational findings, we can see that our results directly reflect those found experimentally by Burke et al, 2018. This supports the idea that this method of simulation can produce reliable models in the field of physical chemistry of molecular adsorption.

 

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