Many thanks for the exhaustive and quick answers. There is still this doubt about the XANES shape, but at least I have some more references to deal with it.
Cheers.
denis
When replying, please edit your Subject line so it is more specific
than "Re: Contents of Ifeffit digest..."
Today's Topics:
1. CuCl(solid) spectra? (Denis Testemale)
2. Re: CuCl(solid) spectra? (Marco A. Alsina)
----------------------------------------------------------------------
Message: 1
Date: Mon, 30 Oct 2006 11:39:40 +1030
From: "Denis Testemale" <denis.testemale@gmail.com>
Subject: [Ifeffit] CuCl(solid) spectra?
To:
ifeffit@millenia.cars.aps.anl.gov
Message-ID:
<4ba19e1a0610291709m1ae4315bx3c16d146a84fd06b@mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
G'day!
I'm looking for a spectrum of CuCl (solid), or a reference where I can see
one. I'm more interested in the XANES than the EXAFS region. I've found
Rumpf et al., Journal of Solid State Chemistry, 163, 158 (2002), but what
puzzles me is that the spectra in the Farrel Lytle database are somewhat
different with a stronger whiteline. Only the spectrum at 77K (from FL
database) does not have this white line, but its poor definition does not
make me feel confident.
Thanks in advance.
Denis
--
Denis Testemale
School of Earth and Environmental Sciences, Adelaide University
and
South Australian Museum
North Terrace
5000 Adelaide
ph: +61 8 8207 7659
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Message: 2
Date: Mon, 30 Oct 2006 12:27:50 -0300
From: "Marco A. Alsina" <
malsina@ing.puc.cl>
Subject: Re: [Ifeffit] CuCl(solid) spectra?
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov
>,
denis.testemale@gmail.com
Message-ID: <454619F6.7000606@ing.puc.cl>
Content-Type: text/plain; charset="iso-8859-1"
Hello Denis:
There are several references that may be useful to you. Just to name a few:
1) Applied Catalysis B: Environmental 2006 64 (1-2), pp. 42-50
2) Chemistry of Materials 2006 18 (9), pp. 2347-2356
3) J. Phys. Chem. B 2003 107 (35) pp. 9195-9202
4) Chemosphere 2005 59 (10), pp. 1497-1505
I haven't systematically analyzed these references, neither compared at
any level against the FL database or the work of Rumpf et al. However,
on a purely quantitative basis the first (3) references seemed to agree
in the CuCl(s) XANES spectrum, with a pre-edge feature at ~8984.5 eV and
the absorption maximum occurring ~8987 eV.
The final reference shows a different signature for the XANES spectrum
of CuCl(s), where (2) features at the 8990-9000 eV region are more
intense than the previously accounted absorption maximum (~8987 eV).
This spectrum seems to be consistent with the data our group
collected for CuCl(s), so I'm attaching it for you to take a look.
However, since I have not validated that compound by other technique
(e.g. XRD) I advice you to use it with discretion.
I lack for an explanation concerning the intensity differences
of the (2) XANES spectra for CuCl(s) available in the literature, but
both spectra possess a pre-edge shoulder within the 8982-8985 eV region,
that agrees with the observed 1s->4p electronic transition
for Cu(I) phases.
Hope the references help you
Marco
on 29/10/2006 22:09 Denis Testemale wrote:
> G'day!
>
> I'm looking for a spectrum of CuCl (solid), or a reference where I can
> see one. I'm more interested in the XANES than the EXAFS region. I've
> found Rumpf et al., Journal of Solid State Chemistry, 163, 158 (2002),
> but what puzzles me is that the spectra in the Farrel Lytle database are
> somewhat different with a stronger whiteline. Only the spectrum at 77K
> (from FL database) does not have this white line, but its poor
> definition does not make me feel confident.
> Thanks in advance.
> Denis
>
> --
> Denis Testemale
> School of Earth and Environmental Sciences, Adelaide University
> and
> South Australian Museum
> North Terrace
> 5000 Adelaide
> ph: +61 8 8207 7659
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
--
Marco A. Alsina
Escuela de Ingeniería Hidráulica y Ambiental
Pontificia Universidad Católica de Chile
Vicuña Mackenna 4860,
782-0436, Macul
tel: (56 2) 354 4873
-------------- next part --------------
# Athena data file -- Athena version 0.8.049
# Saving CuCl as normalized mu(E)
# . Element=Cu Edge=K
# Background parameters
# ". E0=
8981.985 Eshift=0.481 Rbkg=1.000
# ". Standard=0: None
# ". Kweight=2.0 Edge step=1.330
# ". Fixed step=no Flatten=yes
# ". Pre-edge range: [ -150.000 : -30.000 ]
# ". Pre-edge line:
4.3883 -0.00052505 * E
# ". Normalization range: [ 150.000 : 1131.771 ]
# ". Post-edge polynomial: 27.819 -0.0049747 * E + 2.2145e-007 * E^2
# ". Spline range: [ 0.952 : 1231.830 ] Clamps: None/Strong
# Foreward FT parameters
# ". Kweight=3 Window=kaiser-bessel Phase correction=no
# ". k-range: [ 2.000 : 12.000 ] dk=0.20
# Backward FT parameters
# ". R-range: [ 1.000 : 3.000 ]
# ". dR=0.00 Window=kaiser-bessel
# Plotting parameters
# . Multiplier=1 Y-offset=0.000
# .
#------------------------
# energy norm bkg_norm
8829.4026 0.20002956E-03 0.20057501E-03
8830.4087 -0.62109866E-04 -0.61564493E-04
8831.5157 -0.67089442E-04 -0.66544151E-04
8832.3545 -0.56807778E-04 -0.56262548E-04
8833.4620 0.18078859E-03 0.18133374E-03
8834.4355
0.67952176E-04 0.68497253E-04
8835.4427 0.23270015E-03 0.23324515E-03
8836.4502 0.16005074E-03 0.16059566E-03
8837.4579 0.16857419E-03 0.16911904E-03
8838.4323 0.41638879E-03
0.41693357E-03
8839.4405 0.67188907E-03 0.67243378E-03
8840.4489 0.23819087E-03 0.23873551E-03
8841.4576 0.14911082E-03 0.14965538E-03
8842.4329 0.19919937E-03 0.19974386E-03
8843.4757 0.37234703E-03 0.37289144E-03
8844.4514 0.44571701E-03 0.44626135E-03
8845.4947 0.16336499E-03 0.16390925E-03
8846.4709 0.19288190E-03 0.19342610E-03
8847.4810
0.44823868E-03 0.44878280E-03
8848.4913 0.81631818E-04 0.82175862E-04
8849.4682 0.30751312E-03 0.30805709E-03
8850.5127 0.36100061E-03 0.36154451E-03
8851.5237 0.39558561E-03
0.39612943E-03
8852.5013 0.56196664E-03 0.56251039E-03
8853.5128 0.32017358E-03 0.32071726E-03
8854.5246 0.38546108E-03 0.38600468E-03
8855.5028 0.28972231E-03 0.29026584E-03
8856.5150 0.30553490E-03 0.30607835E-03
8857.5275 0.31306121E-03 0.31360459E-03
8858.5402 0.18014608E-03 0.18068939E-03
8859.5531 0.62546689E-03 0.62601012E-03
8860.5325
0.31900314E-03 0.31954630E-03
8861.5120 0.49300564E-03 0.49354873E-03
8862.4919 0.23936252E-03 0.23990553E-03
8863.5056 0.40242428E-03 0.40296722E-03
8864.5536 0.42230972E-03
0.42285258E-03
8865.5003 0.43343865E-03 0.43398144E-03
8866.5825 0.24909612E-03 0.24963883E-03
8867.4621 0.29239148E-03 0.29293413E-03
8868.5785 0.36336019E-03 0.36390275E-03
8869.4585 0.22662155E-03 0.22716405E-03
8870.5417 0.12903411E-03 0.12957654E-03
8871.5574 0.12118488E-03 0.12172723E-03
8872.5395 -0.81560050E-04 -0.81017774E-04
8873.5557
-0.46558241E-05 -0.41136233E-05
8874.5383 0.40355406E-04 0.40897535E-04
8875.4872 -0.19169042E-03 -0.19114836E-03
8876.4701 -0.26394183E-03 -0.26339984E-03
8877.4872 -0.33729850E-04
-0.33187938E-04
8878.5386 -0.54793315E-04 -0.54251480E-04
8879.4204 -0.14136443E-03 -0.14082266E-03
8880.5061 0.16663080E-03 0.16717249E-03
8881.4563 -0.96577868E-04 -0.96036248E-04
8882.5425 0.10534395E-03 0.10588549E-03
8883.4254 -0.18408382E-03 -0.18354234E-03
8884.5121 0.33464564E-04 0.34005959E-04
8885.5650 -0.19152671E-03 -0.19098539E-03
8886.5503
-0.89777983E-04 -0.89236737E-04
8887.5359 -0.18501790E-03 -0.18447672E-03
8888.5556 -0.20191155E-03 -0.20137045E-03
8889.4736 -0.54370488E-03 -0.54316385E-03
8890.5278 -0.39255595E-03
-0.39201500E-03
8891.4461 -0.25798981E-03 -0.25744892E-03
8892.5348 -0.37069129E-03 -0.37015049E-03
8893.5557 -0.62494639E-03 -0.62440566E-03
8894.4747 -0.39282309E-03 -0.39228243E-03
8895.4961 -0.46959791E-03 -0.46905732E-03
8896.4496 -0.24352208E-03 -0.24298156E-03
8897.5396 -0.56351792E-03 -0.56297748E-03
8898.5958 -0.41404109E-03 -0.41350073E-03
8899.4819
-0.35645640E-03 -0.35591610E-03
8900.5044 -0.51065900E-03 -0.51011878E-03
8901.4931 -0.35497870E-03 -0.35443855E-03
8902.5503 -0.76546650E-03 -0.76492643E-03
8903.5053 -0.92292685E-03
-0.92238685E-03
8904.5629 -0.74535724E-03 -0.74481732E-03
8905.5525 -0.77088847E-03 -0.77034862E-03
8906.5423 -0.49784606E-03 -0.49730628E-03
8907.4982 -0.92470124E-03 -0.92416154E-03
8908.5568 -0.80397592E-03 -0.80343629E-03
8909.5132 -0.12253889E-02 -0.12248493E-02
8910.5040 -0.77702922E-03 -0.77648973E-03
8911.4608 -0.89861281E-03 -0.89807340E-03
8912.5545
-0.89811482E-03 -0.89757548E-03
8913.5460 -0.59335074E-03 -0.59281148E-03
8914.5377 -0.86716893E-03 -0.86662974E-03
8915.5980 -0.11381738E-02 -0.11376347E-02
8916.5559 -0.10406447E-02
-0.10401057E-02
8917.4798 -0.70614639E-03 -0.70560742E-03
8918.4724 -0.74451502E-03 -0.74397612E-03
8919.4994 -0.81038851E-03 -0.80984968E-03
8920.5609 -0.50585885E-03 -0.50532010E-03
8921.5541 -0.43351389E-03 -0.43297522E-03
8922.4792 -0.74530996E-03 -0.74477135E-03
8923.4729 -0.10858271E-02 -0.10852886E-02
8924.4669 -0.75182630E-03 -0.75128785E-03
8925.4953
-0.67023074E-03 -0.66969236E-03
8926.4554 -0.63166405E-03 -0.63112574E-03
8927.5529 -0.47188661E-03 -0.47134838E-03
8928.5478 -0.66283145E-03 -0.66229329E-03
8929.5429 -0.31417581E-03
-0.31363773E-03
8930.4695 -0.49450542E-03 -0.49396740E-03
8931.4650 -0.65772547E-03 -0.65718753E-03
8932.4952 -0.29268475E-03 -0.29214689E-03
8933.4569 -0.24331348E-03 -0.24277568E-03
8934.5561 -0.14918744E-04 -0.14381028E-04
8935.4495 -0.21384527E-03 -0.21330762E-03
8936.5494 -0.24177340E-05 -0.18801644E-05
8937.4432 0.21196403E-03 0.21250154E-03
8938.5434
0.38049487E-03 0.38103229E-03
8939.5408 0.39304389E-03 0.39358124E-03
8940.5040 0.22282265E-03 0.22335992E-03
8941.5362 0.29545628E-03 0.29599349E-03
8942.6031 0.29702272E-03
0.29755985E-03
8943.5670 0.39354885E-03 0.39408591E-03
8944.4967 0.69894872E-03 0.69948570E-03
8945.4955 0.73157804E-03 0.73211495E-03
8946.5978 0.10092291E-02 0.10097659E-02
8947.5282 0.97289871E-03 0.97343548E-03
8948.4931 0.13578548E-02 0.13583914E-02
8949.4928 0.16211920E-02 0.16217287E-02
8949.9754 0.16631225E-02 0.16636591E-02
8950.5272
0.18656468E-02 0.18661833E-02
8950.9754 0.18550635E-02 0.18556000E-02
8951.5272 0.20391566E-02 0.20396931E-02
8951.9757 0.23154263E-02 0.23159627E-02
8952.4931 0.24746768E-02
0.24752132E-02
8952.9761 0.24954927E-02 0.24960291E-02
8953.4937 0.25940032E-02 0.25945395E-02
8953.9768 0.25504859E-02 0.25510222E-02
8954.4945 0.27436485E-02 0.27441847E-02
8955.0122 0.25777701E-02 0.25783063E-02
8955.4610 0.29392595E-02 0.29397957E-02
8955.9789 0.31846940E-02 0.31852301E-02
8956.4624 0.33701841E-02 0.33707202E-02
8956.9803
0.33753705E-02 0.33759065E-02
8957.4638 0.34378439E-02 0.34383800E-02
8957.9819 0.35289493E-02 0.35294853E-02
8958.4656 0.38573457E-02 0.38578817E-02
8958.9838 0.39917885E-02
0.39923244E-02
8959.5021 0.43156478E-02 0.43161836E-02
8960.0204 0.45452465E-02 0.45457824E-02
8960.4696 0.44947342E-02 0.44952700E-02
8960.9881 0.51217230E-02 0.51222588E-02
8961.4720 0.53277572E-02 0.53282929E-02
8961.9560 0.54729597E-02 0.54734954E-02
8962.4747 0.57939304E-02 0.57944661E-02
8962.9934 0.63627277E-02 0.63632633E-02
8963.4775
0.64521913E-02 0.64527269E-02
8964.0310 0.68547041E-02 0.68552397E-02
8964.4807 0.72809931E-02 0.72815286E-02
8964.9996 0.77229368E-02 0.77234723E-02
8965.4494 0.77325745E-02
0.77331099E-02
8965.9685 0.81019350E-02 0.81024704E-02
8966.4531 0.88972845E-02 0.88978199E-02
8966.9722 0.94176548E-02 0.94181901E-02
8967.4914 0.10197576E-01 0.10198112E-01
8968.0107 0.10490908E-01 0.10491443E-01
8968.4955 0.11314173E-01 0.11314708E-01
8968.9803 0.11444549E-01 0.11445084E-01
8969.4997 0.12029814E-01 0.12030350E-01
8969.9845
0.12712580E-01 0.12713115E-01
8970.4695 0.14128426E-01 0.14128961E-01
8970.9891 0.14456964E-01 0.14457499E-01
8971.4742 0.15514269E-01 0.15514804E-01
8971.9939 0.16551836E-01
0.16552371E-01
8972.4791 0.17526964E-01 0.17527499E-01
8972.9990 0.19281120E-01 0.19281655E-01
8973.4843 0.20649793E-01 0.20650328E-01
8973.9696 0.22286693E-01 0.22287228E-01
8974.5244 0.24462264E-01 0.24462799E-01
8975.0099 0.27114120E-01 0.27114655E-01
8975.5301 0.29820631E-01 0.29821166E-01
8975.9810 0.33462703E-01 0.33463238E-01
8976.5013
0.38363597E-01 0.38364131E-01
8976.9869 0.43564413E-01 0.43564947E-01
8977.4726 0.48401589E-01 0.48402123E-01
8977.9931 0.53836738E-01 0.53837273E-01
8978.4790 0.61506030E-01
0.61506564E-01
8978.9996 0.73176976E-01 0.73177510E-01
8979.4508 0.90401820E-01 0.90402354E-01
8979.9715 0.11605642 0.11605695
8980.4922 0.15911497 0.15911551
8980.9783 0.22219202 0.22219256
8981.5340 0.31869064 0.31869118
8981.9855 0.42831362 0.42831415
8982.4718 0.51256896 0.51256949
8982.9582 0.55416670
1.0105682
8983.4793 0.57535177 1.1438558
8984.0005 0.61599370 1.1255531
8984.4870 0.67643726 1.1094460
8985.0083 0.74678970 1.0932009
8985.4602
0.82120712 1.0799485
8985.9816 0.88062333 1.0655842
8986.4683 0.91382726 1.0530464
8987.0247 0.90732508 1.0397090
8987.5115 0.87544254
1.0288818
8987.9984 0.84297119 1.0188117
8988.4853 0.82992629 1.0094762
8989.0071 0.83512202 1.0002584
8989.4593 0.85506676 0.99290233
8989.9813
0.87858164 0.98511719
8990.4684 0.89696474 0.97850537
8990.9904 0.91123813 0.97209060
8991.5125 0.93326998 0.96633943
8991.9999 0.97586028 0.96154155
8992.4873 1.0238195 0.95726802
8993.0096 1.0586653 0.95324325
8993.4275 1.0735018 0.95041527
8993.9846 1.0728188 0.94715642
8994.4722 1.0687178
0.94475708
8995.0296 1.0649477 0.94249769
8995.4825 1.0639815 0.94101603
8996.0051 1.0629567 0.93967207
8996.4930 1.0604666 0.93874476
8996.9808
1.0578750 0.93810704
8997.4688 1.0567028 0.93773312
8997.9567 1.0585709 0.93759746
8998.4797 1.0626672 0.93768738
8999.0027 1.0674575 0.93798981
8999.4908 1.0708731 0.93843592
9000.0139 1.0715964 0.93905957
9000.4674 1.0654626 0.93969814
9000.9906 1.0513786 0.94051974
9001.4441 1.0325811
0.94128194
9002.0023 1.0114583 0.94225210
9002.4909 0.99578129 0.94310249
9002.9794 0.98456087 0.94394109
9003.4680 0.97859310 0.94476774
9004.0265
0.97671544 0.94569800
9004.5153 0.97693437 0.94649947
9004.9690 0.97821059 0.94723294
9005.5278 0.97911737 0.94812250
9005.9817 0.97905457 0.94883404
9006.5056 0.97903982 0.94964293
9007.0295 0.97901477 0.95043889
9007.5185 0.97903004 0.95117022
9007.9727 0.97761294 0.95183950
9008.4969 0.97492919
0.95260002
9009.0210 0.97156658 0.95334799
9009.4754 0.96681162 0.95398630
9009.9997 0.96119283 0.95471140
9010.4891 0.95507690 0.95537714
9010.9786
0.94878276 0.95603250
9011.5380 0.94211093 0.95676872
9012.0276 0.93536815 0.95740200
9012.4822 0.92885799 0.95798095
9012.9719 0.92343926 0.95859465
9013.8464 0.91531414 0.95966588
9015.0361 0.90809134 0.96107285
9016.1911 0.90402414 0.96238464
9017.3464 0.89941318 0.96364461
9018.6070 0.89413762
0.96496161
9019.8330 0.88957052 0.96618604
9021.0945 0.88789987 0.96738964
9022.3561 0.88876324 0.96853800
9023.5480 0.89170752 0.96957358
9024.9509
0.89786386 0.97073304
9026.2487 0.90666955 0.97175054
9027.5822 0.91811594 0.97274274
9028.9160 0.93003295 0.97368320
9030.2503 0.94283175 0.97457417
9031.7605 0.95457059 0.97552495
9032.9902 0.96601151 0.97625587
9034.5014 0.97750184 0.97710349
9035.9075 0.98797721 0.97784455
9037.4549 0.99918527
0.97860985
9038.9676 1.0090286 0.97931015
9040.5513 1.0182972 0.97999590
9041.8891 1.0250545 0.98053992
9043.5795 1.0304521 0.98118449
9045.1648
1.0337765 0.98174902
9046.6801 1.0334806 0.98225569
9048.3017 1.0306192 0.98276572
9049.9594 1.0268339 0.98325643
9051.6175 1.0221528 0.98372020
9053.2057 1.0182995 0.98414266
9054.9710 1.0144102 0.98459151
9056.7016 1.0109649 0.98501481
9058.3977 1.0070961 0.98541792
9060.1298 1.0043460
0.98582204
9061.8626 1.0004675 0.98622219
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1.0027962
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1.0016414
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1.0004298 1.0019949
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1.0022205
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1.0015182
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0.99430932 0.99379069
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10213.757 0.99102331 0.99198321
------------------------------
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End of Ifeffit Digest, Vol 44, Issue 18
***************************************
--
Denis Testemale
School of Earth and Environmental Sciences, Adelaide University
and
South Australian Museum
North Terrace
5000 Adelaide
ph: +61 8 8207 7659