Xie L1, Li WL, Romanescu C, Huang X, Wang LS.
J Chem Phys. 2013 Jan 21;138(3):034308. doi: 10.1063/1.4776769.The structural and electronic properties for di-tantalum boride clusters Ta(2)B(x)(-) (x = 2-5) were investigated using photoelectron spectroscopy and density functional calculations. The photoelectron spectra for Ta(2)B(x)(-) (x = 2-5) are obtained at several photon energies with rich spectral features. Density functional theory calculations are performed at the BP86 level to search for the global minima of both the anionic and neutral clusters. Read More