[Ifeffit] CuCl: thanks!
Denis Testemale
denis.testemale at gmail.com
Mon Oct 30 17:22:29 CST 2006
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
>
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> Today's Topics:
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> 1. CuCl(solid) spectra? (Denis Testemale)
> 2. Re: CuCl(solid) spectra? (Marco A. Alsina)
>
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 30 Oct 2006 11:39:40 +1030
> From: "Denis Testemale" <denis.testemale at gmail.com>
> Subject: [Ifeffit] CuCl(solid) spectra?
> To: ifeffit at millenia.cars.aps.anl.gov
> Message-ID:
> <4ba19e1a0610291709m1ae4315bx3c16d146a84fd06b at 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 at ing.puc.cl>
> Subject: Re: [Ifeffit] CuCl(solid) spectra?
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>,
> denis.testemale at gmail.com
> Message-ID: <454619F6.7000606 at 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
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
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> > Ifeffit at 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
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> 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
> 9063.6666 0.99595317 0.98663501
> 9065.4716 0.99210334 0.98704413
> 9067.3127 0.98722390 0.98745733
> 9069.1544 0.98222239 0.98786647
> 9070.9972 0.97722465 0.98827157
> 9072.8759 0.97331666 0.98868013
> 9074.7555 0.96961996 0.98908433
> 9076.6359 0.96638381 0.98948406
> 9078.5171 0.96386774 0.98987927
> 9080.4702 0.96278719 0.99028454
> 9082.4597 0.96241355 0.99069203
> 9084.4855 0.96281318 0.99110133
> 9086.5123 0.96517073 0.99150507
> 9088.5401 0.96803329 0.99190319
> 9090.5332 0.97249281 0.99228870
> 9092.5627 0.97748788 0.99267531
> 9094.7358 0.98285878 0.99308252
> 9096.8385 0.98814978 0.99346981
> 9098.9780 0.99241017 0.99385699
> 9101.1185 0.99690647 0.99423730
> 9103.2243 1.0005408 0.99460447
> 9105.4026 1.0033678 0.99497692
> 9107.6176 1.0061089 0.99534786
> 9109.8338 1.0079265 0.99571105
> 9112.1227 1.0092259 0.99607768
> 9114.3769 1.0093775 0.99643023
> 9116.5965 1.0095813 0.99676902
> 9118.8529 1.0092602 0.99710482
> 9121.2180 1.0086463 0.99744735
> 9123.5486 1.0079957 0.99777531
> 9125.9163 1.0075447 0.99809864
> 9128.2852 1.0063392 0.99841207
> 9130.6553 1.0059275 0.99871546
> 9133.0987 1.0056319 0.99901742
> 9135.5433 1.0049896 0.99930841
> 9137.9534 1.0045593 0.99958426
> 9140.4366 1.0034839 0.99985688
> 9142.8854 1.0020009 1.0001141
> 9145.4074 1.0004483 1.0003667
> 9147.9671 0.99903408 1.0006102
> 9150.4559 0.99719219 1.0008344
> 9152.9824 0.99670352 1.0010492
> 9155.5825 0.99579246 1.0012566
> 9158.1478 0.99527139 1.0014474
> 9160.7870 0.99470735 1.0016297
> 9163.4279 0.99402329 1.0017982
> 9166.1427 0.99303690 1.0019572
> 9168.8229 0.99308573 1.0021005
> 9171.4683 0.99249765 1.0022289
> 9174.2243 0.99320015 1.0023492
> 9176.9819 0.99349710 1.0024563
> 9179.7413 0.99430956 1.0025506
> 9182.5023 0.99588217 1.0026323
> 9185.2650 0.99832256 1.0027019
> 9188.0658 1.0002443 1.0027604
> 9190.9049 1.0019933 1.0028078
> 9193.7821 1.0034003 1.0028439
> 9196.6247 1.0048809 1.0028684
> 9199.5054 1.0064029 1.0028821
> 9202.4612 1.0071387 1.0028852
> 9205.3459 1.0079004 1.0028778
> 9208.2689 1.0082910 1.0028604
> 9211.2303 1.0084004 1.0028330
> 9214.1938 1.0078364 1.0027962
> 9217.2325 1.0066786 1.0027492
> 9220.2365 1.0068303 1.0026942
> 9223.2793 1.0055626 1.0026302
> 9226.3240 1.0036692 1.0025583
> 9229.3709 1.0021966 1.0024791
> 9232.4198 1.0014111 1.0023931
> 9235.6179 1.0002828 1.0022961
> 9238.7078 0.99990692 1.0021965
> 9241.9104 0.99993637 1.0020876
> 9245.0414 1.0002398 1.0019762
> 9248.2484 1.0011867 1.0018577
> 9251.4947 1.0014882 1.0017337
> 9254.7064 1.0013815 1.0016078
> 9257.9571 1.0019785 1.0014775
> 9261.2103 1.0021297 1.0013451
> 9264.4658 1.0019703 1.0012111
> 9267.7979 1.0024943 1.0010730
> 9271.1323 1.0027581 1.0009347
> 9274.4691 1.0027113 1.0007968
> 9277.8455 1.0029191 1.0006584
> 9281.2245 1.0022035 1.0005218
> 9284.6432 1.0020988 1.0003863
> 9288.0644 1.0018845 1.0002542
> 9291.4510 1.0013479 1.0001275
> 9294.9519 1.0007643 1.0000014
> 9298.4181 1.0005478 0.99988149
> 9301.9243 1.0001673 0.99976506
> 9305.4333 1.0001324 0.99965338
> 9308.9824 0.99996408 0.99954523
> 9312.5343 1.0004242 0.99944177
> 9316.0887 1.0002321 0.99934291
> 9319.6836 1.0001269 0.99924759
> 9323.2814 1.0004160 0.99915680
> 9326.9194 1.0001606 0.99906958
> 9330.5228 0.99984547 0.99898765
> 9334.2042 0.99954030 0.99890840
> 9337.8885 0.99920238 0.99883352
> 9341.5760 0.99916426 0.99876290
> 9345.3039 0.99889415 0.99869580
> 9349.0351 0.99897994 0.99863287
> 9352.8069 0.99834236 0.99857343
> 9356.6197 0.99839120 0.99851750
> 9360.4355 0.99839335 0.99846560
> 9364.2546 0.99798571 0.99841762
> 9368.0770 0.99757910 0.99837347
> 9371.9403 0.99693787 0.99833264
> 9375.8448 0.99663282 0.99829515
> 9379.7148 0.99616868 0.99826160
> 9383.6260 0.99609391 0.99823124
> 9387.5405 0.99607368 0.99820429
> 9391.4965 0.99633366 0.99818042
> 9395.4940 0.99669418 0.99815960
> 9399.4949 0.99627662 0.99814197
> 9403.4993 0.99661868 0.99812741
> 9407.5072 0.99658402 0.99811577
> 9411.5568 0.99697553 0.99810687
> 9415.6100 0.99698177 0.99810071
> 9419.7434 0.99706058 0.99809712
> 9423.8421 0.99718203 0.99809608
> 9427.9445 0.99740692 0.99809743
> 9432.0889 0.99781195 0.99810107
> 9436.1986 0.99787705 0.99810680
> 9440.4274 0.99821069 0.99811475
> 9444.5830 0.99848327 0.99812443
> 9448.8194 0.99812307 0.99813607
> 9453.0212 0.99776725 0.99814921
> 9457.3428 0.99801388 0.99816424
> 9461.5910 0.99815586 0.99818034
> 9465.8430 0.99824564 0.99819761
> 9470.1764 0.99833546 0.99821630
> 9474.5140 0.99861540 0.99823610
> 9478.8942 0.99886651 0.99825720
> 9483.2399 0.99945474 0.99827922
> 9487.6285 0.99941581 0.99830255
> 9492.0212 0.99946772 0.99832701
> 9496.4571 0.99948546 0.99835281
> 9500.8971 0.99955307 0.99837975
> 9505.3805 0.99970174 0.99840808
> 9509.8683 1.0000437 0.99843757
> 9514.3601 0.99986006 0.99846820
> 9518.8957 0.99959531 0.99850027
> 9523.4747 0.99945009 0.99853380
> 9527.9799 0.99917842 0.99856792
> 9532.5679 0.99893805 0.99860380
> 9537.1603 0.99863439 0.99864087
> 9541.7967 0.99867332 0.99867946
> 9546.4376 0.99850595 0.99871925
> 9551.0832 0.99841662 0.99876023
> 9555.7728 0.99841849 0.99880278
> 9560.4671 0.99855078 0.99884654
> 9565.1662 0.99872445 0.99889152
> 9569.9096 0.99876569 0.99893810
> 9574.6577 0.99865819 0.99898591
> 9579.4899 0.99885838 0.99903578
> 9584.2080 0.99893019 0.99908565
> 9589.0501 0.99879740 0.99913802
> 9593.8575 0.99882286 0.99919121
> 9598.7095 0.99904925 0.99924609
> 9603.5665 0.99899876 0.99930223
> 9608.4685 0.99919181 0.99936010
> 9613.3757 0.99944113 0.99941925
> 9618.2879 0.99933511 0.99947967
> 9623.2453 0.99942633 0.99954186
> 9628.2078 0.99944131 0.99960534
> 9633.1756 0.99941174 0.99967011
> 9638.1888 0.99894693 0.99973669
> 9643.2073 0.99871374 0.99980457
> 9648.2312 0.99889317 0.99987375
> 9653.3007 0.99901077 0.99994480
> 9658.3755 0.99911053 1.0000172
> 9663.4559 0.99926121 1.0000908
> 9668.5821 0.99949344 1.0001664
> 9673.7139 0.99982352 1.0002433
> 9678.8512 1.0007581 1.0003215
> 9684.0348 1.0010908 1.0004016
> 9689.2239 1.0011758 1.0004827
> 9694.4593 1.0015381 1.0005653
> 9699.6598 1.0013246 1.0006480
> 9704.9068 1.0018051 1.0007318
> 9710.2409 1.0021065 1.0008173
> 9715.4589 1.0019866 1.0009008
> 9720.7641 1.0019125 1.0009856
> 9726.1163 1.0019709 1.0010706
> 9731.4333 1.0021099 1.0011545
> 9736.7975 1.0025748 1.0012383
> 9742.1675 1.0026081 1.0013212
> 9747.5847 1.0025967 1.0014034
> 9753.0082 1.0026044 1.0014843
> 9758.4376 1.0025057 1.0015635
> 9763.9146 1.0022218 1.0016414
> 9769.3980 1.0016972 1.0017171
> 9774.8874 1.0016337 1.0017905
> 9780.3832 1.0016305 1.0018612
> 9785.9268 1.0010510 1.0019296
> 9791.4768 1.0004298 1.0019949
> 9797.0332 1.0004956 1.0020567
> 9802.6375 1.0004108 1.0021153
> 9808.2900 1.0004564 1.0021704
> 9813.8659 1.0001913 1.0022205
> 9819.5316 1.0002501 1.0022668
> 9825.2041 1.0006026 1.0023083
> 9830.8832 1.0011339 1.0023447
> 9836.5691 1.0015985 1.0023758
> 9842.3036 1.0017910 1.0024014
> 9848.0448 1.0021310 1.0024210
> 9853.7929 1.0021981 1.0024344
> 9859.5900 1.0027770 1.0024412
> 9865.3939 1.0027592 1.0024411
> 9871.2049 1.0029170 1.0024337
> 9877.0649 1.0030702 1.0024187
> 9882.8899 1.0032647 1.0023959
> 9888.8065 1.0029989 1.0023644
> 9894.6880 1.0031164 1.0023246
> 9900.5767 1.0030974 1.0022758
> 9906.5574 1.0028187 1.0022170
> 9912.5030 1.0029826 1.0021489
> 9918.4557 1.0028983 1.0020707
> 9924.4585 1.0029328 1.0019816
> 9930.4687 1.0026996 1.0018817
> 9936.4863 1.0025810 1.0017711
> 9942.5541 1.0021989 1.0016492
> 9948.5867 1.0019302 1.0015182
> 9954.6696 1.0016262 1.0013764
> 9960.8030 1.0011653 1.0012241
> 9966.9012 1.0009130 1.0010638
> 9973.0501 1.0005318 1.0008936
> 9979.2065 1.0000865 1.0007151
> 9985.4142 0.99984923 1.0005271
> 9991.5862 0.99967376 1.0003328
> 9997.8095 0.99946109 1.0001298
> 10004.041 0.99925991 0.99991996
> 10010.323 0.99909772 0.99970204
> 10016.613 0.99921842 0.99947793
> 10022.912 0.99922753 0.99924807
> 10029.218 0.99918287 0.99901288
> 10035.533 0.99902605 0.99877279
> 10041.900 0.99868704 0.99852655
> 10048.275 0.99836796 0.99827622
> 10054.657 0.99810054 0.99802228
> 10061.049 0.99790765 0.99776516
> 10067.492 0.99745585 0.99750356
> 10073.944 0.99736943 0.99723968
> 10080.404 0.99697576 0.99697400
> 10086.917 0.99660867 0.99670519
> 10093.394 0.99611315 0.99643736
> 10099.924 0.99582622 0.99616735
> 10106.463 0.99562178 0.99589751
> 10113.010 0.99535602 0.99562832
> 10119.610 0.99518429 0.99535850
> 10126.219 0.99506306 0.99509038
> 10132.837 0.99502258 0.99482449
> 10139.463 0.99517487 0.99456138
> 10146.143 0.99475081 0.99429985
> 10152.788 0.99448818 0.99404390
> 10159.486 0.99430932 0.99379069
> 10166.193 0.99407266 0.99354248
> 10172.953 0.99368477 0.99329826
> 10179.723 0.99328570 0.99306028
> 10186.458 0.99279995 0.99283061
> 10193.246 0.99254558 0.99260680
> 10200.088 0.99215499 0.99238959
> 10206.895 0.99154484 0.99218243
> 10213.757 0.99102331 0.99198321
>
>
>
>
>
>
>
>
>
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> ------------------------------
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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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
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