Programme

P.31 -- Poster, ANSWCCMS-2023

Date: Tuesday, 7 November 2023

Time: 13:00 - 14:30

Diamond Nanothread-Polymer Hybrid Nanostructures: A DFT Study

Diamond C. Domato, Art Anthony Z. Munio, Dexter Rhys T. Fuentes, and Leo Cristobal C. Ambolode II

Mindanao State University – Iligan Institute of Technology

Diamond nanothread (DNT) is an emerging nanomaterial known for its unique structure and exceptional properties. It exhibits a wide range of electronic behaviors, along with impressive mechanical properties. Numerous studies also demonstrated that DNT has superior performance over carbon nanotubes in enhancing polymer composite properties. In this study, we examine the interaction and electronic properties of DNT/cellulose hybrid nanostructures using density functional theory (DFT) at the GGA-PBE level, incorporating Grimme-D3 dispersion correction. The interaction distance and binding energy for DNT/cellulose composites range from 1.97 Å to 2.24 Å and −0.726 eV to −0.797 eV, respectively. The strength of the bond is highest when the cellulose's backbone lies flat on the DNT, providing a more extensive interface. This adsorption process is characterized as exothermic, and the bonding nature is primarily categorized as physisorption. The bandgap of the complex (~3.7 eV) is lower than that of isolated DNT (~ 4 eV). This reduction in the bandgap is attributed to the presence of cellulose states in the conduction band minimum, which lowers the overall bandgap of DNT/cellulose composites. These findings offer initial insights into the bonding characteristics and electronic properties of DNT/cellulose composites for potential development of high-performance and environmentally friendly materials.

Presenter: Domato Diamond