Visualization of higher genus carbon nanomaterials: free energy, persistent current, and entanglement entropy

Abstract

The goal of this project is to explore computational nanoscience. We theoretically investigate the fascinating quantum structures, as well as electrical and chemical properties of carbonbased nanomaterials.We examine the toroidal topology of a tightbinding model of carbon-based nanomaterials with magnetic flux using visualization and simulation with applications of nanoelectronics and beyond Moores Law computing. Our method starts with constructing a 3D structure with molecular editing and modeling program, such as Avogadro and Visual Molecular Dynamics (VMD). Then we generate an adjacency matrix of each structure using C++ code and determine the eigenvalues from the adjacency matrix. Finally, we animate these nanomaterials properties at a finite temperature, density, and flux potential to observe how the free energy, persistent current, and entanglement entropy changes shape for each of the carbon-based nanomaterial structures such as ring, double rings, M¨obius strip, nanotorus, and double nanotorus. Additionally, each illustrative calculation will be exported as a 3D animated plot video, and the geometry of each material will be 3D printed and view on virtual reality (VR) headsets using UnityMol as well as high resolution displays.