Hi everyone,
My research is about the AlFeO3 compound...
And I'm doing simulation using DFT by SIESTA software.
My question is about the Al+3 ...
I already understand why in the Electron Maps Densities don't appear the Al...
Like we can see in the Picture attached.
The core in the Al don't appear because of the PseudoPotential.
And all three electron are given to the Oxygen... because looking in the figure of the maps, we can't see any density around the Al... (the circle in the middle of the figure have density very low..).. So I guess we can assume that the Al donated the three electron to Oxygen...
But is shown in the Figure of the PDOS (Partial Density of States) the contribution of the Al 3s2 and 3p1...
So.. my doubt is about that...
I don't know if is a silly question, but...
How can appear the contribution of the Al 3s2 and 3p1 if the Al loses those electrons? (as shown in the electron maps)
It seems that there is some hybridization between Al 3s and Al 3p obitals from the PDOS, because they are in the same enerngy range in the figure. The bonding between Al and O is ionic-covalent since the counterlines around O is not pefectly round. Also, the Al and O obitals are overlaped in an energy range from -7.5 to -2.5 eV . I hope I have answered your questions.
I hope these papers are useful.
Article Mechanical Properties and Damage Tolerance of Y2SiO5
Article Theoretical Investigations on the Structural, Electronic, Me...
Hi Zhou,
First at all... really thanks for the answer my question!!
And yes, I'll read this paper that you mentioned.
Thanks again!!
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