Abstract

The study of single molecular electronics is a widely-researched area in the field of computational quantum chemistry. In today’s society, many scientists and researchers have been attempting to identify various single molecules that can be used in modern-day electronics to reap their benefits for future generations. Currently, Silicon-based bulk materials are being heavily utilized to create electronic components, but the use of single molecules as the foundation of these devices provides a cost-effective and more efficient alternative, thus extending Moore’s Law by exponentially increasing the number of transistors created on a yearly basis. This particular research specifically focuses on the application of single molecules as molecular capacitors. The characteristics of a molecule, both atomic and structural, affect the molecule’s relative capacitance and its ability to store charge. The research examines the capacitance of various test molecules using computer simulations and analyzes the trends as the voltage applied across the molecule or the magnitude of the electric field is altered. The data obtained can result in the creation and continuing exploration of molecular capacitors that can be used for the fabrication of various electronic components in the future. The application of molecular electronics in modern-day society provides numerous benefits that cannot be overlooked, and the transition to this method is inevitable.