Electronic Characteristic Dynamics of Boron Hydride (B₂H_n)(n=1-6)

The possible geometrical structures of boron hydride (B₂H_n)(n=1-6) were optimized based on density functional theory of B3P86 method and the Dunning related consistent base group ccpVTZ level. The configuration geometric parameter, electronic structure and vibration frequency of the most stable structure were obtained, and the total energy(E_T), binding energy (E_BT), average binding energy (E_av), ionization potential (E_IP), energy gap (E_g), Fermi level (E_F), hydrogen atom differential adsorption energy (E_diff) and so on were given. The results show that the electronic states in ground state of boron hydride are 1 heavy condition when n is even number and they are 2 heavy condition when n is odd number, respectively. In all boron hydrides, there is hydrogen bridge linkage. Through analyzing electronic characteristic of the most stable structure, it is found that the ionization potential and energy gap are maximal values, the H-B bridge bond key is longer than terminal linkage, the infrared intensity of the strongest peak is maximal value of B₂H₆ inB₂H_n(n=1-6) which explains that B₂H₆ is the most stable boron hydride, and the hydrogen atom differential adsorption energy is the largest and the hydrogen storage performance is the best.