A study of photochemical properties of methacrylic acid, and maleic acid grafted on polyamide using first principles density functional theory calculations

NAISS 2023/5-31


NAISS Medium Compute

Principal Investigator:

Jerker Delsing


LuleƄ tekniska universitet

Start Date:


End Date:


Primary Classification:

20207: Embedded Systems

Secondary Classification:

10304: Condensed Matter Physics



Sequential build up-covalent bonded metallization (SBU-CBM) method, is a fully additive, fabrication method that has been developed by the Electronics production group, EISLAB-SRT at LuleƄ Tekniska Universitet (LTU). The SBU-CBM method is a new route for selective metal pattern deposition for the manufacturing of a wide range of devices. The most important and critical part of the SBU-CBM method comprises the grafting of a photo-polymerizable unit on a substrate surface. Here the photo-polymerizable unit is an organic compound that can undergo a photochemical reaction to form a polymer comprising at least one charged group. Under irradiation, a photo-polymerization reaction of the photo-polymerizable unit occur and subsequently a reaction between covalently bound hydrogen atoms on the substrate surface and a fraction of the photo-polymerizable unit. After the photo-polymerization, a covalent bond forms between the polymer and substrate, and this covalent bond is later used for selective metal deposition. Here, the photochemical properties of the photo-polymerizable unit are the key to determining the quality of the deposited metal. Currently, in our lab for metal deposition by the SBU-CBM method, acrylic acid, and polyurethane are used as the photo-polymerizable unit and substrate, respectively. However, there is room for improving the quality of deposited metal where in some cases there are problems with blisters in the metal coating. In this study, by First Principles Calculations we will investigate the photochemical properties of methacrylic acid, and maleic acid grafted on polyamide as new photo-polymerizable units. Our goal is to determine the ideal photo-polymerizable unit in order to minimize the swelling of coated metal by the SBU-CBM method. At the first stage of the project, the ground state electronic structure of methacrylic acid, and maleic acid grafted on polyamide including molecular structure, nature of bonding, and charge density will be studied within the First-Principles Density-Functional Theory (DFT) formalism. In the second phase of the project, photo-excitation reactions occurring in methacrylic acid, and maleic acid grafted on polyamide upon ultrafast pulsed LASER irradiation will be studied with Time Dependent DFT formalism (TD-DFT). A full dynamical non-equilibrium description of a combined electronic-ionic system will be studied by using Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) approach. The real-time propagation of electronic states based on time reversal symmetry implemented in OCTOPUS software will be used for TDDFT calculation. These calculations will initially be used to study the ultrafast dynamical phenomena including the charge dynamics and the bond dissociation in methacrylic acid, and maleic acid grafted on polyamide instantaneous after ultrashort pulsed LASER photoexcitation. This will enable us to access both the ground state electronic structure as well as routes to explore beyond the adiabatic approximation and study the excited state electronic structure which will help us to understand the mechanism of photo-polymerization of methacrylic acid, and maleic acid grafted on polyamide.