Structural and electronic trends among group 15 polyhedral fullerenes

摘要: We have investigated the structural and electronic characteristics of tetrahedral, octahedral, icosahedral fullerenes composed group 15 elements phosphorus, arsenic, antimony, bismuth. Systematic quantum chemical studies at DFT MP2 levels theory were performed to obtain periodic trends for principles, stabilities, properties elemental nanostructures. Calibration calculations polyhedral clusters with up 20 atoms showed applied theoretical approaches be in good agreement high-level CCSD(T)/cc-pVTZ results. By studying P888, As540, Sb620, Bi620, we found their structures stabilities converge smoothly toward experimental bulk counterparts. The diameters largest studied cages 4.8, 3.7, 5.1 nm P, As, Sb, Bi fullerenes, respectively. Comparisons experimentally known allotropes suggest predicted thermodynamically stable. All semiconducting, density states analysis illustrated clear structure. Relativistic effects become increasingly important when moving from P taking spin–orbit into account by using a two-component procedure had significant positive effect on relative stability bismuth clusters.