In this paper, Bader atomic charge for BeH2 was calculated. Pauling electronegativity for Be, bond length and hydrogen ionic radius for BeH2 were also determined. Electron density difference GGA + U and GGA-PBE was plotted. It was observed that GGA + U does not notably charge the charge state of the ions. As expected, the charge difference between the two hydrogen ions was 0.05e (approximately).
In this paper, Bader atomic charges for LiH was calculated. Pauling electronegativity for Li, bond length and hydrogen ionic radius for LiH. were also calculated. Electron density difference between GGA+U and GGA–PBE was plotted. It was observed that the difference was positive, and this was symptomatic of the charge being more localized on S orbital of hydrogen for GGA + U functional calculations.
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