Electronic Structure and Atomic Configuration of Hydrogen-Vacancy Complex in Aluminum

The discrete variational method （DVM） and cluster model are used to study the electronic structure and atomic configuration of the hydrogen-vacancy complex in aluminum. Optimum location of hydrogen atoms in the vacancy in aluminum is determined by minimizing the total energy. The bond characteristic and charge transfer between hydrogen and aluminum atoms are analyzed. In addition, the results are discussed and compared with the positron annihilation experiments and other theoretical calculation.