2020/11/01 by Konstantin P. Katin, Katin, Konstantin, В. Б. Меринов +7
Chemistry · Engineering · Materials Science · #Carbon Nanotubes in Composites #FOS: Physical sciences #Fullerene Chemistry and Applications #Materials Science (cond-mat.mtrl-sci) #Molecular Junctions and Nanostructures
paper · pdf · doi:10.48550/arxiv.2011.00561
openalex publication_date 2020/11/01 · openalex created_date 2022/07/25 · openalex updated_date 2026/07/28
We have combined ab initio molecular dynamics with the intrinsic reaction\ncoordinate in order to investigate the mechanisms of stability and pyrolysis of\nN4-- N120 fullerene-like nitrogen cages. The stability of the cages\nwas evaluated in terms of the activation barriers and the activation Gibbs\nenergies of their thermal-induced breaking. We found that binding energies,\nbond lengths, and quantum-mechanical descriptors failed to predict the\nstability of the cages. However, we derived a simple topological rule that\nadjacent hexagons on the cage surface resulted in its instability. For this\nreason, the number of stable nitrogen cages is significantly restricted in\ncomparison with their carbon counterparts. As a rule, smaller clusters are more\nstable, whereas earlier proposed rather large cages collapse at room\ntemperature. The most stable all-nitrogen cages are N4 and N6\nclusters, which can form the van-der-Waals crystals with the densities of 1.23\nand 1.36 g/cm3, respectively. Examination of their band structures and\ndensities of electronic states shows that they are both insulators. Their power\nand sensitivity are not inferior to the modern advanced high-energy\nnanosystems.\n