Data for: Carbon nanobracelets
Description
Folder "pure carbon" contains raw data for pure carbon nanobracelets made of 1-5 monomer fragments. Folder "with hydrogen" contains raw data for nanobracelets with hydrogen made of 1-5 monomer fragments. ARC files - result of PM3 optimization by MOPAC2016 with symmetry constraints, OUT files - result of DFT optimization by PRIRODA which uses for input configuration the PM3 pre-optimized geometry, PNG files - visualization of DFT optimized geometry by Chemcraft software, XLS files - calculation of the molecule outer radius and the variation of bond lengths in chains by Eq. (1). File "Kekule variation.xls" contains details of calculation by Eq. (1) of the bond length variation in ground state (6,0) nanotube with Kekule-type bond alternation.
Files
Steps to reproduce
- ARC files can be viewed in the text mode by the standard text viewer (e.g., notepad). - OUT files can be viewed by Chemcraft software. In the left panel you can select to view: "Starting geometry", "Optimization steps", "Optimized geometry", and "Frequency ..." - animation of vibration from calculated vibrational spectrum. - PNG files can be viewed by your Internet browser. - XLS files can be viewed by your Internet browser.