The structures and properties of Mon (n=2∼15) cluster

The stable isomers of Mo-n (n = 2 15) are determined by using genetic algorithm combined with DFT calculations. Some new ground-state structures are found. The 3D structure firstly appears for Mo-4 and the distorted pyramid or prism isomers are energy favored for n = 4-9, while icosahedron-like or cage-like structures are dominant for n = 10-15. Mo-3, Mo-5, Mo-7, Mo-8, Mo-11 and Mo-13 are magic number clusters. There are small magnetic moments and vertical electron affinity but large vertical ionization potential for Mon. The electronic structure analysis indicates that there form strong Mo-Mo covalent bonds, which are also delocalization to a certain extent due to the 4d and 5s orbital hybridization. The IR and UV-vis spectra are acquired and the particularly large hyper polarizability of Mo9 also suggests that it can be used as a nonlinear optical material.

Automated summary

The stable isomers of Mo-n (n = 2-15) have been determined using a genetic algorithm combined with DFT calculations. New ground-state structures have been discovered. The energy-favored isomers are distorted pyramid or prism for n = 4-9, while icosahedron-like or cage-like structures dominate for n = 10-15. Mo-3, Mo-5, Mo-7, Mo-8, Mo-11, and Mo-13 are identified as magic number clusters. The electronic structure analysis reveals the presence of strong Mo-Mo covalent bonds, which are also somewhat delocalized due to hybridization of 4d and 5s orbitals. The IR and UV-vis spectra have been obtained, with Mo9 exhibiting particularly large hyperpolarizability, suggesting its potential use as a nonlinear optical material.