Insights on the Bonding Mechanism, Electronic and Optical Properties of Diamond Nanothread-Polymer and Cement-Boron Nitride Nanotube Composites.

The success of composite materials is attributed to the nature of bonding at the nanoscale and the resulting structure-related properties. This study reports on the interaction, electronic, and optical properties of diamond nanothread/polymers (cellulose and epoxy) and boron nitride nanotube/calcium silicate hydrate composites using density functional theory modeling. Our findings indicate that the interaction between the nanothread and polymer is due to van der Waals-type bonding.

Electronic structures and dielectric function of (5, 5) CNT-C2H4O system: A first-principles study on the detection capability of CNT for gas sensing applications.

Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields of discipline. In this research, the ability of metallic armchair (5, 5) CNT to detect acetaldehyde (CHO) was investigated using first-principles density functional theory (DFT) as implemented in Quantum ESPRESSO with the Generalized Gradient Approximation (GGA). Accordingly, it was found that CHO preserved the metallic behavior of the CNT.