Ionization of decaborane with controlled hydrogen content by charge transfer from ambient gas

ABSTRACTWe present the ionization of decaborane (B10H14) and formation of hydrogen- and boron-contents-controlled B10-yHx+ through the charge transfer from ambient gas ion to decaborane molecules in an external quadrupole static attraction ion trap. The charge transfer energy is estimated from the experimentally observed products. PBE0/6-311+G(d)//B3LYP/6-31G(d) level of DFT calculations are conducted to investigate the mechanism of charge transfer from ambient gas ion. The calculation of the difference of ionization energies and mismatch of orbital energies between decaborane and ambient gas reveals the mechanism of ionization.