Does electron affinity change with modification in crystal properties? If the electron affinity is known for single crystalline state, is there any expression available to predict the value of the same for amorphous nature?
Thanks madam for your reply. I would also like to the know the expression of electron affinity as a function of crystal parameter.
Mr. Choudhuri,
Within the framework of the periodic boundary condition or a description of a unit cell the electron affinity (EA) is given by:
EA = E(N)-E(N+1)
E(N) - Total GS energy of the neutral system
E(N+1) - Total GS energy of the singly charged system
Both E(N) and E(N+1) values are unique to given unit cell content (parameter Z) of concrete crystal system of a compound; parameters of the unit cell a,b,c, alpha, beta, gamma; and concrete space group.
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