Visualization and Simulation of Carbon Structures with Higher Genus

Conference · Mon Aug 06 04:00:00 EDT 2018

DOI:https://doi.org/10.1109/NYSDS.2018.8538945· OSTI ID:1619264

Ortega, Brandon T.; McGuigan, Michael

The Computational Science Initiative (CSI) department at Brookhaven National Laboratory involves varied and interdisciplinary work through out all sciences. In particular, we worked within the realm of computational chemistry through the means of studying carbon nanotori structures via their visualization and simulation. Compounds like graphene and other carbon allotropes,such as the nanotorus, have been in the eye of scientists for several years due to their unique polyhex structures which provide unique topologies and therefore possibly unique material properties. C++ code to generate Cartesian coordinates for an arbitrary torus was utilized to allow the use of molecular editing and modeling programs, such as Avogadro or Visual Molecular Dynamics (VMD) to design multiple genus nanocarbon toroidal structures. Several files were generated that contained multiple genus to them, namely a double torus, triple torus, and quadruple torus, all based off of a single genus carbon nanotorus from previous said code. Bond angle information was then utilized through .report files generated from structures files (.xyz or .cml) to allow for vertices and thereby neighboring atoms to the vertices to be identified. With these identified atoms for the above multiple genus structures, as well as for the C240 buckyball fullerene and carbon nanotorus, we wrote C++ code to generate an adjacency matrix for each respective one. These matrices were then subsequently used to generate eigenvalues and eigenvectors through a Mathmatica function for each structure. Using these values we can study the energies of these systems and thereby its functionalities and properties.

• Research Organization: Brookhaven National Laboratory (BNL), Upton, NY (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Advanced Scientific Computing Research (SC-21); Laboratory-Directed Research and Development (LDRD)
• DOE Contract Number: SC0012704
• OSTI ID: 1619264
• Report Number(s): BNL-209525-2018-PUCP
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
Carbon Structures