ABSTRACT
The Stone-Wales defect is a well-known and significant defective structure in carbon materials, impacting their mechanical, chemical, and electronic properties. Recently, a novel metal-carbon nanomaterial named Volleyballene was discovered, characterized by a C-C bond bridging two carbon pentagons. Using first-principles calculations, a stable Stone-Wales-defective counterpart of Volleyballene, exhibiting Th symmetry, has been proposed by rotating the C-C bond by 90°. Although its binding energy per atom is slightly higher than that of Volleyballene (ΔEb = 0.009 eV/atom), implying marginally lower structural stability, it can maintain its bond structure until the effective temperature reaches about 1500 K, indicating greater thermodynamic stability. Additionally, its highest vibration frequency is 1346.2 cm-1, indicating a strong chemical bond strength. A theoretical analysis of the Sc20C60 + Sc20C60 binary systems highlights that the stable building block may be applied in potential nanoassemblies.
ABSTRACT
A chiral molecule with octahedral symmetry, Re6C32, has been identified using first-principles calculations. It is a hollow cage with the shape of Catalan pentagonal icositetrahedron. The calculated vibrational frequencies are in the range of 83.0-1341.2 cm-1, which indicate the stability of the Re6C32 molecule. Molecular dynamics simulations show that the topological structure of the Re6C32 molecule is well maintained up to 1500 K. The electronic structural analysis shows that there are significant p-d orbital hybridizations near the Fermi level. Moreover, the Re6C32 molecule is magnetic with spin magnetic moment of 12 µB. This magnetic carbon-based hollow Re6C32 cage may become a candidate for single-molecule devices.
ABSTRACT
A stable T h -symmetry Ti12C68 cage was systemically investigated using density functional theory. The structure of Ti12C68 is a hollow cage with twelve TiC13 subunit of three pentagons and one hexagon. The calculated frequencies are in the range 95.1 cm-1-1423.9 cm-1. There are no imaginary frequencies, showing its kinetic stability. Ab initio molecular dynamics simulations demonstrate that the topological structure of cage-like Ti12C68 cluster was well maintained when the effective temperature is up to 1139 K. The natural bond orbitals analysis shows that the d orbit of Ti atoms form four σ bonds with the neighboring four carbon atoms in each TiC13 subunit playing an important role in the cluster stability. The molecular frontier orbitals analysis indicates that Ti12C68 cage has a narrow HOMO-LUMO gap with metal-like property. It would be expected to enrich the species of hollow metal carbide clusters.
ABSTRACT
An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (â¼1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.