X-ray absorption study of the bonding interaction of bi-isonicotinic acid adsorbed on rutile TiO2 (110)

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1 X-ray absorpton study of the bondng nteracton of b-soncotnc acd adsorbed on rutle TO2 (110) Persson, Petter; Lunell, Sten; Brühwler, Paul A.; Schnadt, Joachm; Södergren, Sven; O'Shea, James N.; Kars, Olof; Segbahn, Hans; Mårtensson, Nls; Bässler, Margt; Patthey, Luc; Andersson, Margt Publshed n: Journal of Chemcal Physcs 2000 Document Verson: Publsher's PDF, also known as Verson of record Lnk to publcaton Ctaton for publshed verson (APA): Persson, P., Lunell, S., Brühwler, P. A., Schnadt, J., Södergren, S., O'Shea, J. N.,... Andersson, M. (2000). Xray absorpton study of the bondng nteracton of b-soncotnc acd adsorbed on rutle TO2 (110). Journal of Chemcal Physcs, 112(9), General rghts Copyrght and moral rghts for the publcatons made accessble n the publc portal are retaned by the authors and/or other copyrght owners and t s a condton of accessng publcatons that users recognse and abde by the legal requrements assocated wth these rghts. Users may download and prnt one copy of any publcaton from the publc portal for the purpose of prvate study or research. You may not further dstrbute the materal or use t for any proft-makng actvty or commercal gan You may freely dstrbute the URL dentfyng the publcaton n the publc portal Take down polcy If you beleve that ths document breaches copyrght please contact us provdng detals, and we wll remove access to the work mmedately and nvestgate your clam. L UNDUNI VERS I TY PO Box L und

2 JOURNAL OF CHEMICAL PHYSICS VOLUME 112, NUMBER 9 1 MARCH 2000 N1s x-ray absorpton study of the bondng nteracton of b-soncotnc acd adsorbed on rutle TO Petter Persson a) and Sten Lunell Department of Quantum Chemstry, Uppsala Unversty, Box 518, S Uppsala, Sweden Paul A. Brühwler, Joachm Schnadt, Sven Södergren, James N. O Shea, Olof Kars, Hans Segbahn, and Nls Mårtensson Department of Physcs, Uppsala Unversty, Box 530, S Uppsala, Sweden Margt Bässler MAX-lab, Lund Unversty, P.O. Box 188, S Lund, Sweden Luc Patthey Swss Lght Source, Paul Scherrer Insttute, CH-5232 Vllgen PSI, Swtzerland Receved 23 August 1999; accepted 7 January 2000 N1s x-ray absorpton spectra of b-soncotnc acd (2,2 -bpyrdne 4,4 -dcarboxylc acd on rutle TO 2 (110) have been studed expermentally and quantum chemcally. Dfferences between multlayer and monolayer spectra are explaned by the adsorbate bondng to the substrate. A connecton to the electronc couplng n dye-senstzed electrochemcal devces s made Amercan Insttute of Physcs. S INTRODUCTION Dye-senstzed electrochemcal devces, such as the Grätzel solar cell, have developed rapdly durng the last decade. 1,2 In these devces t s mportant to understand the nteractons between the dye and the semconductor on a molecular level. To ths end, we recently nvestgated the adsorpton geometry of b-soncotnc acd (2,2 bpyrdne 4,4 -dcarboxylc acd on rutle TO 2 (110) usng a combned expermental and theoretcal approach. 3,4 X-ray absorpton spectroscopy XAS s a powerful technque to study the local electronc structure of molecules. In partcular t provdes a probe of the unoccuped valence orbtals. 5 In the present work we combne expermental and theoretcal N 1s near-edge XAS spectra to elucdate bondng effects on the electronc structure of b-soncotnc acd on rutle TO 2 (110). In partcular, we focus on how the surface affects the bound unoccuped molecular orbtals of the adsorbate whch are nvolved n the current-generatng photonduced charge separaton n the Grätzel cell. 2 Ntrogen was selected as a probe because of ts mportance n the charge separaton process 6 and as t presents the smplest XAS spectra. From a fundamental perspectve on the explotaton of XAS t s mportant to understand the changes of the valence orbtal structure nduced by the core hole. In addton to the fnal-state calculatons used to calculate the XAS spectra, we therefore present results from ground state calculatons on the solated and the adsorbed b-soncotnc acd, whch are used to analyze the XAS spectra wth respect to core hole effects. a Also at the Unversty College of Gävle, Box 6052, S Gävle, Sweden. EXPERIMENTAL AND THEORETICAL DETAILS The experments were performed at Beamlne 22 of the MAX I synchrotron storage rng at MAX-Lab n Lund, Sweden. 7 The polarzaton dependence of XAS was used to confrm the * character of the levels studed. 4 The photon energy scale was calbrated usng frst and second order lght. The relatve ntenstes of the dfferent * XAS peaks were found not to depend sgnfcantly on the angle of photon ncdence, 4 and the presented spectra are representatve. Further nformaton regardng the expermental procedure s gven n Ref. 4. We defne one monolayer to be the saturaton coverage. Multlayers were studed as an approxmaton to solated molecules, and should be representatve for ths type of van der Waals-bonded system. Calculatons were performed at the restrcted Hartree Fock level usng the sememprcal INDO/S program package ZINDO 8 whch has been used to nterpret many core hole spectra, e.g., Refs. 9, 10, and 11, ncludng the XAS spectra of C ZINDO has also been used to study clusters and model surfaces contanng transton metal atoms, 13,14 ncludng TO The XAS spectrum of solated b-soncotnc acd was calculated for the cs and trans conformers, as well as for a 90 twsted b-soncotnc acd molecule. No sgnfcant dfferences were found, and only the results for the cs conformer are shown. The calculatons of the adsorbed bsoncotnc acd were performed usng a T 18 O 36 cluster model of the surface Fg pont charges were located at surroundng crystal atomc postons 44 O and 22 T. The magntudes of these pont charges are not unquely defned, as the calculated degree of oncty depends on the knd of populaton analyss used, but the calculated XAS spectra were found to vary nsgnfcantly over a wde range of values from 0.5/ 1.0 to 1.7/ 3.4 for the O/T pont /2000/112(9)/3945/4/$ Amercan Insttute of Physcs

3 3946 J. Chem. Phys., Vol. 112, No. 9, 1 March 2000 Persson et al. TABLE II. Summary of the analyss of the N 1s XAS data for monolayer of b-soncotnc acd on rutle TO All exctatons are to * orbtals. Property Peak 1 Peak 2 Peak 3 E expt. /ev E calc. a /ev I expt. /% I calc. /% ads. contrbuton/% TO 2 contrbuton/% a The theoretcal spectrum s algned to the expermental spectrum usng the frst * resonance. FIG. 1. Cluster geometry for b-soncotnc acd adsorbed on a T 40 O 80 model of the rutle TO 2 (110) surface. In the surface, the small shaded spheres represent oxygen atoms, and the large shaded spheres represent ttanum atoms; the whte spheres represent correspondng pont charges. charges. The expermental bulk geometry of the surface was assumed, and the brdge-bndng adsorbate geometry was taken from our prevous work on ths system. 3,4 The XAS spectra were calculated usng the Z 1 approxmaton to model the core hole, and usng a one-center approxmaton to calculate the ntenstes. The ntensty of an exctaton of a 1s electron to a valence orbtal s to a frst approxmaton gven by an expresson of the form: 12 I c 2px 2 c 2py 2 c 2pz 2, where c 2px s the coeffcent of the 2p x orbtal on the core hole atom n the valence orbtal, etc. The Z 1 approxmaton s here equvalent to the use of a so-called onc Hamltonan, 16 whch can be formally derved from a confguraton nteracton nvolvng all sngle exctatons from the core hole. 17 The usefulness of the Z 1 approxmaton for calculatng XAS spectra has been demonstrated for C 60, 12 and later also for graphte 18 and, more recently, agan for C 60 wthn the DFT approxmaton. 19 In a more accurate treatment, the ntenstes obtaned from 1 should be corrected by projectng the relaxed fnal state orbtals on the ntal state orbtals, 20 whch by necessty wll decrease all ntenstes. However, snce the present goal s an nterpretaton of the expermental results rather than a quanttatve agreement between theory and experment, the smpler estmates obtaned from 1 are used n Tables I and II, and the dscusson below. The theoretcal XAS spectra have been algned to the TABLE I. Summary of the analyss of the N 1s XAS data for multlayer of b-soncotnc acd on rutle TO All exctatons are to * orbtals. Property Peak A Peak B E expt. /ev E calc. a /ev I expt. /% I calc. /% a The theoretcal spectrum s algned to the expermental spectrum usng the frst * resonance. 1 correspondng expermental spectra usng the frst * resonance, but no energy scalng factors, 12 were used. To facltate comparson of the spectra, the theoretcal peaks have been convoluted wth 0.7 ev FWHM gaussans. For free b-soncotnc acd, the changes n the unoccuped valence molecular orbtals nduced by the core hole were studed quanttatvely by calculatng the overlaps, O(, j), between the th orbtal ch () of the core-excted state and the jth orbtal ( j) of the ground state from ther AO expanson coeffcents c ch (,k) and c( j,k), respectvely: O, j k c ch,k *c j,k. 2 For adsorbed b-soncotnc acd the degree of mxng between the relevant adsorbate orbtal wth the substrate conducton band was used as a measure of the bondng effects of adsorpton. Weghts of the orbtals on the adsorbate and substrate parts were calculated as partal orbtal denstes from the atomc orbtal expanson coeffcents of that orbtal. Whle the numbers obtaned may depend somewhat on, e.g., the choce of cluster, we feel that ths analyss s useful for dentfyng qualtatve features and trends of the nvestgated orbtals. RESULTS The expermental b-soncotnc acd N 1s XAS spectra n the * regon for multlayer and monolayer adsorpton are shown n Fg. 2 a. We have labeled the peaks for the multlayer A and B, and for the monolayer 1, 2, and 3, as shown n Fg. 2. Results of the expermental analyss of these data are lsted n Tables I and II. The theoretcal N 1s XAS spectrum for an ndvdual bsoncotnc acd molecule, shown n Fg. 2 b, agrees well wth the expermental spectrum for the multlayer. A detaled comparson s summarzed n Table I. Peak A s found to correspond to the 11 ch * LUMO orbtal predomnantly located on the pyrdne rng contanng the N 1s core hole, whereas Peak B s due to the 15 ch * orbtal delocalzed on the two rngs see Fg. 3. One of the orbtals (17 ch * ) contrbutng weakly to the theoretcal spectrum n the regon around 403 ev, but whch s mportant for Peak 2 n the monolayer case, s also shown n Fg. 3. The theoretcal N 1s XAS spectrum for a b-soncotnc acd molecule adsorbed on a rutle 110 TO 2 surface s shown n Fg. 2 c. There are three resolved peaks wth sgnfcant ntensty, matchng the expermental monolayer

4 J. Chem. Phys., Vol. 112, No. 9, 1 March 2000 X-ray absorpton study of the bondng nteracton 3947 FIG. 3. Calculated molecular orbtals nvolved n the XAS transtons for the solated and adsorbed b-soncotnc acd molecules. N 1s core-hole atoms are marked wth a star *. For the adsorbate case, only the bsoncotnc acd part of the orbtal s shown, and the nature of the orbtals 1, 2, and 3 s descrbed further n the text. FIG. 2. a Expermental, b theoretcal solated molecule, and c theoretcal monolayer N 1s XAS spectra for b-soncotnc acd on rutle TO 2 (110). The theoretcal spectra have been algned wth the correspondng expermental spectra usng the frst * resonance, and the theoretcal peaks convoluted wth a gaussan. spectrum well. A detaled comparson s summarzed n Table II. In Fg. 3, we show the orbtal correspondng to Peak 1, whch closely resembles the one correspondng to Peak A of the solated molecule. There s a weak couplng to the substrate conducton band, splttng the peak n two components whch are calculated to be 0.03 ev apart. Together these components have 97% weght on the adsorbate. Peak 2 corresponds to an orbtal whch s a mxture of several orbtals of the solated molecule, wth a resemblance n the surface bndng regon to the 17 ch * orbtal located around 2.5 ev hgher n the spectrum of the free molecule. The strong mxng of orbtals arses from the strong nteracton wth the conducton band of the TO 2 substrate, as seen from the populaton analyss, whch locates 69% of the weght on the adsorbate and 31% n the T(3d) conducton band. We attrbute the strong nteracton to the sgnfcant porton of the orbtal located on the surface-bndng carboxyl oxygens, whch bnd drectly to surface T atoms. The nteracton of the valence orbtal correspondng to Peak 3 wth the semconductor conducton states s ntermedate compared to the frst two peaks, wth 85% of the orbtal located on the adsorbate. A projecton of the 11 ch * LUMO orbtal manfested n Peak A of the solated b-soncotnc acd molecule wth a core hole, n terms of the molecular orbtals of the ground state, *, gves 11 ch * 0.74*11 * 0.53*12 * 0.17*13 * 0.17*15 *. Accordng to ths, the 11 ch * orbtal s essentally a combnaton of the 11 * and 12 * ground state orbtals, localzng the 11 ch * orbtal to the core excted half of the bsoncotnc acd, and consstent wth the core hole effects n aromatc hydrocarbons, see, e.g., Refs. 21, and 22. Peak B orgnates from the 15 ch * orbtal whch s calculated to be a mxture of several unoccuped ground state * orbtals, wth the strongest contrbuton 60% from the 15 * and 16 * orbtals. Smlarly, the 17 ch * orbtal s a mxture of several unoccuped ground state * orbtals wth ca. 60% n the 17 * and 18 * orbtals. The analyss shows that the bsoncotnc acd XAS spectrum retans a sgnfcant amount of nformaton about the unoccuped valence orbtals of the ground state, wth only small contrbutons ( 2%) from occuped ground state orbtals. For the ground state of the surface-adsorbate system, the frst unoccuped orbtal wth sgnfcant adsorbate character

5 3948 J. Chem. Phys., Vol. 112, No. 9, 1 March 2000 Persson et al. les wthn the T(3d) conducton band, and has a populaton on the b-soncotnc acd part of only 58%. It s dentfed as most closely resemblng the b-soncotnc acd orbtal responsble for Peak 1 n the core hole calculaton. The low populaton on the adsorbate s an ndcaton of strong mxng wth the substrate conducton band, not seen for the correspondng core hole orbtal dscussed above. Thus ths orbtal whch n the ground state les wthn the conducton band, s pulled below the band edge of the present cluster system by the core hole potental. Recent expermental results 23 support the vew that the fnal-state orbtal correspondng to Peak 1 has lttle or no nteracton wth the TO 2 conducton band. A ground state orbtal, wth smlar appearence as the fnal-state orbtal responsble for Peak 3 n the adsorbed case, s found wth an adsorbate populaton of 84%, closely matchng the populaton of the Peak 3 orbtal dscussed above. We thus fnd that the strength of the adsorbate-surface mxng s smlar for the ground state and the core hole cases wthn the conducton band. We have shown n some detal that the adsorbate orbtal shape and energy relatve to the substrate bands can strongly affect the adsorbate substrate nteracton strength. Ths has mplcatons for the charge njecton process mportant n dye-senstzed electrochemcal devces such as the Grätzel solar cell. 24,25 Of drect mportance s that the XAS exctatons nvolve fnal state orbtals whch are closely related to ground state orbtals, whch enables one to use XAS to gan an understandng of charge transfer processes upon valence exctaton. CONCLUSIONS In ths paper expermental and theoretcal N 1s XAS spectra for both multlayer and monolayer b-soncotnc acd on rutle 110 TO 2 are presented. The expermental and the theoretcal spectra are n reasonable agreement for both cases. Sgnfcant dfferences between the multlayer and monolayer cases are observed, and the dfferences are here nterpreted n terms of the nteracton of the bound unoccuped adsorbate valence molecular orbtals wth the substrate conducton band. The agreement found here suggests that a smlar level of understandng can be extended to more complcated systems, e.g., the full dye complex n the Grätzel solar cells. ACKNOWLEDGMENTS Ths work was supported by the Swedsh Materals Research Consortum on Clusters and Ultrafne Partcles, the Swedsh Research Councl for Engneerng Scences TFR, the Swedsh Natural Scences Research Councl NFR, the European Communty Joule III program, the Fonds Naton Susse de la Recherche Scentfque and the Göran Gustafssons Foundaton. We thank Olver Kohle for supplyng the b-soncotnc acd. 1 B. O Regan and M. Grätzel, Nature London 353, A. Hagfeldt and M. Grätzel, Chem. Rev. 95, P. Persson, A. Stashans, R. Bergström, and S. Lunell, Int. J. Quantum Chem. 70, L. Patthey et al., J. Chem. Phys. 110, J. Stöhr, NEXAFS Spectroscopy Sprnger-Verlag, Berln, H. Rensmo, S. Lunell, and H. Segbahn, J. Photochem. Photobol., A 114, J. N. Andersen et al., Synch. Rad. News 4 4, M. C. Zerner et al. ZINDO: A sememprcal program package, Unversty of Florda, Ganesvlle, FL 32611, USA. 9 C. Enkvst et al., J. Chem. Phys. 103, C. Enkvst, S. Lunell, and S. Svensson, Chem. Phys. 214, Y. Nakayama et al., J. Vac. Sc. Technol. A 17, B. Wästberg et al., Phys. Rev. B 50, G. L. Estu and M. C. Zerner, J. Phys. Chem. 100, P. Persson, J. Bustad, and M. C. Zerner unpublshed. 15 A. Hagfeldt, H. Segbahn, S. Lndqust, and S. Lunell, Int. J. Quantum Chem. 44, R. S. Mullken, J. Chem. Phys. 46, S. Lunell, Chem. Phys. Lett. 15, R. Ahuja et al., Phys. Rev. B 54, M. Nyberg et al., Phys. Rev. B 60, U. von Barth and G. Grossmann, Phys. Rev. B 25, H. Oj et al., J. Chem. Phys. 109, H. Ågren, O. Vahtras, and V. Carravetta, Chem. Phys. 196, J. Schnadt et al. unpublshed. 24 M. K. Nazeeruddn et al., J. Am. Chem. Soc. 115, H. Rensmo et al., Chem. Phys. Lett. 274,

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