A Quantum Chemistry Approach for the Design and Analysis of Nanosensors for Fissile Materials

Abstract

The contamination of groundwater due to accidental leakage of radioactive wastes pose a grave danger to the environment and human life and hence trace characterization of these radioactive materials is of paramount importance in nuclear forensics and reprocessing. In this work, we examine the applicability of graphene-based nanosensor for detection of radionuclides based on ab initio density functional theory and Greens function theory. The presence of foreign moiety near graphene or graphene oxide causes an amplification of observable quantities in the whole molecule as successfully observed in the past with chemical and biological agents (Rangel and Seminario, J Chem Phys 132(125102):1–4, 2010). Changes in the molecular electrostatic potential due to presence of radionuclides near graphene or GO can be transduced and amplified into current-voltage characteristics at nanoscale which can enable us to detect trace amounts of these radionuclides.