Ab initio study of charged states of H in amorphous SiO2
作者： Julien Godet , Alfredo Pasquarello
DOI: 10.1016/J.MEE.2005.04.082
关键词: Chemical physics 、 Hydrogen 、 Ab initio quantum chemistry methods 、 Amorphous solid 、 Electron 、 Energetics 、 Chemistry 、 Atomic physics 、 Fermi level 、 Electronic structure 、 Ab initio
摘要: We carried out an ab initio investigation of the charged states hydrogen in amorphous SiO2 using a previously generated model structure. found large variety equilibrium configurations as result disordered atomic structure our system. The formation energies H0, H+ and H- remain nevertheless close to energetics for α-quartz, with species always more stable than neutral one irrespective electron Fermi level.
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