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Most importantly, Bader analysis also shows that some Zr atoms obtains charge up to 1.768 e, while some S atoms loss charge up to 0.89 e in the ZrS2 layer, indicating that the vdW interaction results into some positively charged Zr atoms and negatively charged S atoms in the ZrS2 layer.
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Theoretically obtained charge effective masses could further explain the different photocatalytic activities of undoped and Nb-doped TiO2.
Transient absorption spectra for the theoretically obtained charge distributions are calculated to extract information from femto-second pump and probe experiments.
To obtain charge density ns, the variation of Fermi level with supply voltage and the formation of various energy sub-bands E0, E1 are considered.
Eleven Ca2+ ions were added to obtain charge neutrality.
A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms.
These types of analyses allow to dissect the electron distribution and assign it to atoms in order to obtain partial charges, charge-transfer energies, hybridisation of atoms etc.
When four to six protons are added the fullerene surface obtains positive charge.
Integrating the density-difference curve between those limits, one obtains a charge transfer of 0.39 electrons from each potassium atom to the graphene layers.
The obtained electric charge or voltage could be used to charge a battery or to feed other equipments.
Also, galvanic current measurements of designed sensors were conducted to obtain the charge of sensor embedded in concrete.
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