Re: [Ifeffit] posting to the ifeffit mailing list
Hello Bruce Ravel I have another questions. I got the charge transfer of TiO2 from FEFF8 as following;Ti: (not absorber) Charge transfer : 0.556 Electron counts for each orbital momentum: 0 0.408 1 6.678 2 2.350 3 0.000O: Charge transfer : -0.280 Electron counts for each orbital momentum: 0 1.843 1 4.354 2 0.087 3 0.000It is known that the electron number of Ti atom ( the atomic number 22) is 1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^2. In the results of FEFF, 0 is s orbital, 1 is p orbital so on.. right? as you know, there is each s-orbital or p-orbital in principal quantum number.which orbital momentum of principle quantum number does 0, 1, 2 and 3 mean? second I cant understand electron counts. I thought that Charge transfer was calculated by electron counts for each orbital momentum, comparing the electron counts of free atom.So I tried to calculate like this: In free oxygen atom case, 2^s has 2 electron, 2^p! has 4 electron. The electron counts calculated by FEFF8 is 1.843 + 4.354 + 0.087 =6.284So charge transfer is 6 - 6.284 = 0.284 The charge thransfer, 0.284, obtained from my calculation is different from the value of FEFF8. How can I get charge transfer form electron counts?
From: bravel@bnl.gov> To: eunsuk1986@hotmail.com> Subject: posting to the ifeffit mailing list> Date: Mon, 5 Jan 2009 17:10:31 -0500> > > Hi Jeong,> > I think I know what went wrong with your post to the mailing list from last > Friday. I think that you (for some reason) sent the mail to> ifeffit-bounces@millenia.cars.aps.anl.gov> rather than to> ifeffit@millenia.cars.aps.anl.gov> > The second address is the normal point of entry to the mailing list. The > other address is part of the mailing list administration. I am not sure how > you ended up sending email there. Weird. If you make sure to send your mail > to the second address, it should get posted without any problems.> > If you do have any problems posting to the mailing list, I will probably be > notified automatically. But if you attempt to send mail to the mailing list > and have any problems, please let me know as soon as possible so I can try to > correct the problem.> > Regards,> B> > -- > > Bruce Ravel -------! ----------------------------- bravel@bnl.gov> > National Institute of Standards and Technology> Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2> Building 535A> Upton NY, 11973> > My homepage: http://xafs.org/BruceRavel> EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
블로그에 윈도우 라이브 메신저(베타)를 홍보하면 선물을 드립니다! http://windowslive.msn.co.kr/wlm/customer/view.asp?sectionDiv=2&seq=272
Jeong, Your questions are of the sort that I always wish the folks working on Feff8 would volunteer an answer for, but I will do what I can.
I have another questions. I got the charge transfer of TiO2 from FEFF8 as following; Ti: (not absorber) Charge transfer : 0.556 Electron counts for each orbital momentum: 0 0.408 1 6.678 2 2.350 3 0.000 O: Charge transfer : -0.280 Electron counts for each orbital momentum: 0 1.843 1 4.354 2 0.087 3 0.000
It is known that the electron number of Ti atom ( the atomic number 22)&nbs! p;is 1s^2 2s^2 2p^6 3s^2 3p^6 4s^2 3d^2.
Yes, but Feff8 is just considering the valence electrons. The core electrons are not included in those counts.
In the results of FEFF, 0 is s orbital, 1 is p orbital so on.. right?
That is correct. The number in the left column is the angular momentum quantum number.
as you know, there is each s-orbital or p-orbital in principal quantum number. which orbital momentum of principle quantum number does 0, 1, 2 and 3 mean?
To the best of my knowledge, Feff8 does not make that clear. For most elements, it considers the valence electrons of a particular angular momentum to be the highest lying ones. See the subroutine corval contained in the file POT/corval.f in the Feff8 source tree for more details.
second I cant understand electron counts. I thought that Charge transfer was calculated by electron counts for each orbital momentum, comparing the electron counts of free atom. So I tried to calculate like this: In free oxygen atom case, 2^s has 2 electron, 2^p has 4 electron. The electron counts calculated by FEFF8 is 1.843 + 4.354 + 0.087 =6.284 So charge transfer is 6 - 6.284 = 0.284 The charge thransfer, 0.284, obtained from my calculation is different from the value of FEFF8. How can I get charge transfer form electron counts?
I think the problem is that you are not considering the stoichiometry (or the relative number of Ti and O atoms used in the calculation (see http://leonardo.phys.washington.edu/feff/wiki/index.php?title=POTENTIALS, otherwise it is determined from the contents of the cluster). HTH, B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/
participants (2)
-
Bruce Ravel -
JeongEunSuk