Dear experts,
I am calculating the DOS and PDOS of adsorption of molecules on 2D
structures. I have successfully plotted DOS and PDOS successfully. However,
I want to know the unit of charges given on the atoms in the pdos.output
file.
*For example, in the given output file, unit of charge???*
*Lowdin Charges:
Atom # 1: total charge = 4.9600, s = 1.1838, p = 2.7495, d
= 1.0267,
Atom # 2: total charge = 4.9348, s = 1.1853, p = 2.8988, d
= 0.8507,
Atom # 3: total charge = 4.9548, s = 1.1844, p = 2.7511, d
= 1.0192,
Atom # 4: total charge = 5.0190, s = 1.1606, p = 2.7508, d
= 1.1076, *
Also, How to find the charge transfer from molecule to the sheet or vice versa?
Thanks in advance for any help.
*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
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