Abstract
This paper systematically investigates the structure, stability, and electronic properties of niobium carbide clusters, Nb(m)C(n) (m = 5, 6; n = 1-7), using density functional theory. Nb(5)C(2) and Nb(5)C(6) possess higher dissociation energies and second-order difference energies, indicating that they have higher thermodynamic stability. Moreover, ab initio molecular dynamics (AIMD) simulations are used to demonstrate the thermal stability of these structures. The analysis of the density of states indicates that the molecular orbitals of Nb(m)C(n) (m = 5, 6; n = 1-7) are primarily contributed by niobium atoms, with carbon atoms having a smaller contribution. The composition of the frontier molecular orbitals reveals that niobium atoms contribute approximately 73.1% to 99.8% to Nb(m)C(n) clusters, while carbon atoms contribute about 0.2% to 26.9%.