Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory

Somorjai, 1994 Meisel, 1989 Nordgren, 1989, Rev. Sci. Instrum., 60 Nordgren, 2000, J. Electron. Spectrosc. Relat. Phenom., 110–111 Wassdahl, 1992, Phys. Rev. Lett., 69, 812, 10.1103/PhysRevLett.69.812 Woodruff, 1986 Nilsson, 1991, Phys. Rev. Lett., 67, 1015, 10.1103/PhysRevLett.67.1015 Nilsson, 1997, Phys. Rev. Lett., 87, 2847, 10.1103/PhysRevLett.78.2847 Kevan, 1992 Horn, 1982, Surf. Sci., 118, 465, 10.1016/0039-6028(82)90200-X Bennich, 1998, Phys. Rev. B, 57, 9274, 10.1103/PhysRevB.57.9274 Kuhlenbeck, 1989, Phys. Rev. B, 39, 3475, 10.1103/PhysRevB.39.3475 Freund, 1995, vol. 35 Siegbahn, 1969 Fadley, 1978, vol. 2 Hufner, 1995 Egelhoff, 1986, Surf. Sci. Rep., 6, 253, 10.1016/0167-5729(87)90007-0 Mårtensson, 1995, vol. 35 Stöhr, 1992 Nilsson, 1992, Chem. Phys. Lett., 197, 12, 10.1016/0009-2614(92)86013-8 Fuggle, 1981, vol. 4 Mårtensson, 1995, J. Electron. Spectrosc. Relat. Phenom., 72, 1, 10.1016/0368-2048(94)02294-1 Eberhardt, 1995, vol. 35 Gelmukhanov, 1999, Phys. Rep., 312, 87, 10.1016/S0370-1573(99)00003-4 Karis, 1996, Phys. Rev. Lett, 76, 1380, 10.1103/PhysRevLett.76.1380 Rubensson, 2000, J. Electron. Spectrosc. Relat. Phenom., 110–111, 135, 10.1016/S0368-2048(00)00161-4 Nilsson, 1995, Physica B, 208–209, 19, 10.1016/0921-4526(94)00622-3 Sakurai, 1967 Keller, 1998, Phys. Rev. Lett, 80, 1774, 10.1103/PhysRevLett.80.1774 Föhlisch, 1999, J. Electron. Spectrosc. Relat. Phenom., 101–103, 303, 10.1016/S0368-2048(98)00499-X Nilsson, 2002, J. Electron. Spectrosc. Relat. Phenom., 126, 3, 10.1016/S0368-2048(02)00141-X Föhlisch, 2000, Phys. Rev. B, 16, 16229, 10.1103/PhysRevB.61.16229 Keller, 1998, Phys. Rev. B, 57, 11951, 10.1103/PhysRevB.57.11951 Triguero, 1999, Phys. Rev. B, 59, 5189, 10.1103/PhysRevB.59.5189 Triguero, 2000, J. Am. Chem. Soc., 122, 12310, 10.1021/ja0016710 Weinelt, 1998, Phys. Rev. B, 58, 7351, 10.1103/PhysRevB.58.7351 Skytt, 1997, Phys. Rev. A, 55, 812, 10.1103/PhysRevA.55.812 Mårtensson, 1995, J. Electron. Spectrosc. Relat. Phenom., 75, 209, 10.1016/0368-2048(95)02532-4 Wiell, 1994, Surf. Sci., 304, 451, 10.1016/0039-6028(94)91326-9 von Barth, 1982, Phys. Rev. B, 25, 5150, 10.1103/PhysRevB.25.5150 Yeh, 1985, At. Data Nucl. Data Tables, 32, 1, 10.1016/0092-640X(85)90016-6 Correia, 1985, J. Chem. Phys., 83, 2035, 10.1063/1.449346 Föhlisch, 2000, J. Chem. Phys., 112, 1946, 10.1063/1.480773 Föhlisch, 1998, Phys. Rev. Lett., 81, 1730, 10.1103/PhysRevLett.81.1730 Nilsson, 1995, Phys. Rev. B, 51, 10244, 10.1103/PhysRevB.51.10244 Tillborg, 1993, Phys. Rev. B, 47, 16464, 10.1103/PhysRevB.47.16464 Pettersson, 1985, J. Phys. B, 18, 125, 10.1088/0022-3700/18/5/002 P. Bennich, Thesis, Department of Physics, Uppsala University, Uppsala, 1996. Nilsson, 1989, Phys. Rev. B, 40, 10249, 10.1103/PhysRevB.40.10249 Hernnäs, 1993, Phys. Rev. B, 23, 16052, 10.1103/PhysRevB.47.16052 Johnson, 1987, Phys. Rev. B, 35, 9427, 10.1103/PhysRevB.35.9427 Rogozik, 1985, Phys. Rev. B, 32, 4296, 10.1103/PhysRevB.32.4296 Sandell, 1993, Phys. Rev. Lett., 70, 2000, 10.1103/PhysRevLett.70.2000 Tillborg, 1993, Phys. Rev. B, 47, 1699, 10.1103/PhysRevB.47.1699 Föhlisch, 2000, Phys. Rev. Lett., 85, 3309, 10.1103/PhysRevLett.85.3309 Karis, 2000, J. Chem. Phys., 112, 8146, 10.1063/1.481415 Hasselström, 2000, J. Phys. Chem. B, 104, 11480, 10.1021/jp000986z Gelmukhanov, 1994, Phys. Rev. A, 49, 4378, 10.1103/PhysRevA.49.4378 Skytt, 1995, Phys. Rev. A, 52, 2572, 10.1103/PhysRevA.52.3572 Glans, 1996, Phys. Rev. Lett., 76, 2448, 10.1103/PhysRevLett.76.2448 Triguero, 1999, Phys. Rev. B, 59, 5189, 10.1103/PhysRevB.59.5189 Mårtensson, 1994, J. Electron. Spectrosc. Relat. Phenom., 70, 117, 10.1016/0368-2048(94)02224-N Nordgren, 2000, J. Electron. Spectrosc. Relat. Phenom., 110–111, 1, 10.1016/S0368-2048(00)00154-7 Guo, 2002, Phys. Rev. Lett, 89, 137402, 10.1103/PhysRevLett.89.137402 Tokushima, 2002, Surf. Rev. Lett., 9, 503, 10.1142/S0218625X02002567 D. Nordlund, J.O. Forsell, A. Nilsson, unpublished data. Carravetta, 1996, Surf. Sci., 369, 146, 10.1016/S0039-6028(96)00873-4 Ågren, 1994, Chem. Phys. Lett., 222, 75, 10.1016/0009-2614(94)00318-1 Ågren, 1997, Theor. Chem. Acc., 97, 14, 10.1007/s002140050234 Triguero, 1998, Surf. Sci., 398, 70, 10.1016/S0039-6028(98)80012-5 Hohenberg, 1964, Phys. Rev., 136, 864, 10.1103/PhysRev.136.B864 Kolczewski, 2001, J. Chem. Phys., 115, 6426, 10.1063/1.1397797 Slater, 1972, Adv. Quant. Chem., 6, 1, 10.1016/S0065-3276(08)60541-9 Slater, 1972, Phys. Rev. B, 5, 844, 10.1103/PhysRevB.5.844 M.E. Casida, C. Daul, A. Goursot, K. Hermann, A. Koester, L.G.M. Pettersson, E. Proynov, A. St-Amant, D.R. Salahub (Principal authors), V. Carravetta, H. Duarte, N. Godbout, J. Guan, C. Jamorski, M. Leboeuf, V. Malkin, O. Malkina, M. Nyberg, L. Pedocchi, F. Sim, L. Triguero, A. Vela (Contributing authors), deMon-KS StoBe version 1.0, deMon Software, Program can be obtained from http://w3.rz-berlin.mpg.de/~hermann/StoBe/index.html, 2001. Hasselström, 1999, J. Chem. Phys., 110, 4880, 10.1063/1.478374 Staufer, 1999, J. Chem. Phys., 111, 4704, 10.1063/1.479232 Triguero, 1998, Surf. Sci., 398, 70, 10.1016/S0039-6028(98)80012-5 Nyberg, 2000, J. Chem. Phys., 112, 5420, 10.1063/1.481110 Nyberg, 2003, J. Chem. Phys., 119, 12577, 10.1063/1.1625640 Triguero, 1998, J. Phys. Chem., 102, 10599, 10.1021/jp980824r Roulet, 1969, Phys. Rev., 178, 1072, 10.1103/PhysRev.178.1072 Nozieres, 1969, Phys. Rev., 178, 1097, 10.1103/PhysRev.178.1097 von Barth, 1979, Solid State Commun., 32, 645, 10.1016/0038-1098(79)90719-1 von Barth, 1980, Phys. Scr., 21, 580, 10.1088/0031-8949/21/3-4/056 Mahan, 1974, Solid State Phys., 29, 75, 10.1016/S0081-1947(08)60424-5 Pines, 1966 Grebennikov, 1977, Phys. Status Solidi, 79, 423, 10.1002/pssb.2220790204 Yang, 1999, Phys. Scr., 59, 138, 10.1238/Physica.Regular.059a00138 Mattsson, 1987, Phys. Rev. B, 36, 7389, 10.1103/PhysRevB.36.7389 Wuttig, 1989, Surf. Sci., 213, 103, 10.1016/0039-6028(89)90254-9 Ascensio, 1990, Surf. Sci., 126, 1, 10.1016/0039-6028(90)90755-W Robison, 1990, Phys. Rev. B, 41, 6954, 10.1103/PhysRevB.42.6954 Zeng, 1998, Surf. Sci., 208, 571 Zeng, 1987, Surf. Sci., 188, 599, 10.1016/S0039-6028(87)80208-X Lederer, 1993, Phys. Rev. B, 40, 11277, 10.1103/PhysRevB.48.11277 Driver, 2001, Surf. Sci., 492, 11, 10.1016/S0039-6028(01)01416-9 Hoeft, 2001, Surf. Sci., 492, 1, 10.1016/S0039-6028(01)01415-7 Wiell, 1998, Phys. Rev. B, 58, 1655, 10.1103/PhysRevB.58.1655 Hoffmann, 1988 Nilsson, 2000, J. Electron. Spectrosc. Relat. Phenom., 110–111, 15, 10.1016/S0368-2048(00)00155-9 Onuferko, 1986, Surf. Sci., 178, 528, 10.1016/0039-6028(86)90329-8 Dudzik, 1999, Surf. Sci., 433–535, 317, 10.1016/S0039-6028(99)00125-9 Zdansky, 1993, Phys. Rev. B, 48, 2632, 10.1103/PhysRevB.48.2632 Hammer, 1995, Nature, 376, 238, 10.1038/376238a0 Ofnuferko, 1979, Surf. Sci., 87, 3573 Gauthier, 1991, Surf. Sci., 251–252, 493, 10.1016/0039-6028(91)91041-U Lederer, 1993, Phys. Rev. B, 48, 11277, 10.1103/PhysRevB.48.11277 Oed, 1989, Surf. Sci., 224, 179, 10.1016/0039-6028(89)90909-6 Allyn, 1977, Solid State Commun., 24, 531, 10.1016/0038-1098(77)90156-9 Eastman, 1971, Phys. Rev. Lett., 27, 1520, 10.1103/PhysRevLett.27.1520 Delbecq, 1999, Phys. Rev. B, 59, 5142, 10.1103/PhysRevB.59.5142 Gumhalter, 1988, Phys. Rev. B, 37, 8048, 10.1103/PhysRevB.37.8048 Gustafsson, 1977 Sung, 1985, J. Am. Chem. Soc., 107, 578, 10.1021/ja00289a009 Hammer, 1996, Phys. Rev. Lett., 76, 2141, 10.1103/PhysRevLett.76.2141 Wimmer, 1985, Phys. Rev. Lett., 55, 2618, 10.1103/PhysRevLett.55.2618 Greuter, 1983, Phys. Rev. B, 27, 7117, 10.1103/PhysRevB.27.7117 Wurth, 1990, Vacuum, 40, 3, 10.1016/0042-207X(90)90108-B Hu, 1995, Chem. Phys. Lett., 246, 73, 10.1016/0009-2614(95)01070-P Bagus, 1983, Phys. Rev. B, 28, 5423, 10.1103/PhysRevB.28.5423 Bagus, 1986, Phys. Rev. B, 33, 2987, 10.1103/PhysRevB.33.2987 te Velde, 1993, Chem. Phys. Lett., 177, 399 Grunze, 1984, Surf. Sci., 141, 455, 10.1016/0039-6028(84)90142-0 Stohr, 1982, Phys. Rev. B, 26, 4111, 10.1103/PhysRevB.26.4111 Woodruff, 2002, J. Electron. Spectrosc. Relat. Phenom., 126, 55, 10.1016/S0368-2048(02)00205-0 Sayago, 2003, Phys. Rev. Lett., 90, 116104, 10.1103/PhysRevLett.90.116104 Brundle, 1981, Phys. Rev. B, 24, 7041, 10.1103/PhysRevB.24.7041 Dubois, 1977, Nouv. J. Chim., 1, 479 Hoffmann, 1977, Inorg. Chem., 16, 503, 10.1021/ic50169a001 Dewar, 1969 Albright, 1985 Björneholm, 1993, Phys. Rev. B, 47, 2308, 10.1103/PhysRevB.47.2308 H. Öström, Thesis, Department of Physics, Stockholm University, Stockholm, 2004. Andersson, 1979, Phys. Rev. Lett, 43, 363, 10.1103/PhysRevLett.43.363 Hoeft, 2003, Surf. Sci., 540, 441, 10.1016/S0039-6028(03)00885-9 Stuckless, 1993, J. Chem Phys., 99, 2202, 10.1063/1.465282 Tillborg, 1992, Surf. Sci., 273, 47, 10.1016/0039-6028(92)90275-B Huber, 1979 Eichler, 1998, Phys. Rev. B, 57, 10110, 10.1103/PhysRevB.57.10110 Blyholder, 1964, J. Phys. Chem., 68, 2772, 10.1021/j100792a006 Mavrikakis, 1998, Phys. Rev. Lett., 81, 2819, 10.1103/PhysRevLett.81.2819 Uvdal, 1988, Surf. Sci., 251–252, 167, 10.1016/0039-6028(88)90067-2 Tracy, 1972, J. Chem. Phys., 56, 2748, 10.1063/1.1677603 Tong, 1980, Surf. Sci., 94, 73, 10.1016/0039-6028(80)90157-0 H. Öström, L.G.M. Pettersson, A. Nilsson, unpublished data. Westerlund, 1988, Surf. Sci., 199, 109, 10.1016/0039-6028(88)90400-1 Sandell, 1994, Phys. Rev. B, 49, 10136, 10.1103/PhysRevB.49.10136 Bonzel, 1987, Surf. Sci. Rep., 8, 43, 10.1016/0167-5729(88)90007-6 Bonzel, 1992, vol. 6 Al-Sarraf, 1992, Nature, 360, 243, 10.1038/360243a0 Hasselström, 2000, Phys. Rev. B, 62, 11192, 10.1103/PhysRevB.62.11192 Sette, 1985, Phys. Rev. Lett., 54, 935, 10.1103/PhysRevLett.54.935 Wurth, 1986, Phys. Rev. B, 34, 1336, 10.1103/PhysRevB.34.1336 Over, 1995, Phys. Rev. B, 51, 4661, 10.1103/PhysRevB.51.4661 Weimer, 1985, Surf. Sci., 159, 83, 10.1016/0039-6028(85)90106-2 Tushaus, 1993, Surf. Sci., 286, 212, 10.1016/0039-6028(93)90407-B Kiskinova, 1983, Surf. Sci., 133, 321, 10.1016/0039-6028(83)90005-5 Davis, 1995, Phys. Rev. Lett., 74, 1621, 10.1103/PhysRevLett.74.1621 Strisland, 1998, Surf. Sci., 410, 330, 10.1016/S0039-6028(98)00361-6 Jenkins, 2000, J. Am. Chem. Soc., 122, 10610, 10.1021/ja0004985 J. Hasselström, A. Föhlisch, P. Väterlein, C. Nyberg, L.G.M. Pettersson, C. Heske, A. Nilsson, unpublished data. Murray, 1995, Phys. Lett., 237, 474 Chiarello, 1997, Surf. Sci., 371, 45, 10.1016/S0039-6028(96)00973-9 M. Nyberg, A. Föhlisch, L. Triguero, A. Bassan, A. Nilsson, L.G.M. Pettersson, unpublished data. Öström, 2004, Surf. Sci., 559, 85, 10.1016/j.susc.2004.04.041 Dewar, 1951, Bull. Soc. Chim. Fr., 18, 79 Chatt, 1953, J. Chem. Soc., 2939, 10.1039/jr9530002939 Triguero, 1998, J. Chem. Phys., 108, 1193, 10.1063/1.475481 Thiel, 1987, Surf. Sci. Rep., 7, 211, 10.1016/0167-5729(87)90001-X Henderson, 2002, Surf. Sci. Rep., 46, 1, 10.1016/S0167-5729(01)00020-6 Ogasawara, 2002, Phys. Rev. Lett., 89, 276102, 10.1103/PhysRevLett.89.276102 Cavalleri, 2002, Chem. Phys. Lett., 364, 363, 10.1016/S0009-2614(02)00890-4 Hasselström, 1998, Surf. Sci., 407, 221, 10.1016/S0039-6028(98)00190-3 Skytt, 1996, Phys. Rev. Lett., 77, 5035, 10.1103/PhysRevLett.77.5035 Cesar, 1997, J. Chem. Phys., 106, 1827, 10.1063/1.474111 van de Kerkhof, 1993, Surf. Sci., 284, 361, 10.1016/0039-6028(93)90506-F Biemolt, 1992, Chem. Phys. Lett., 188, 477, 10.1016/0009-2614(92)80852-3 Biemolt, 1992, Surf. Sci., 287–288, 183 Bagus, 1984, J. Chem. Phys., 81, 1966, 10.1063/1.447818 Barlow, 1998, Surf. Sci., 401, 322, 10.1016/S0039-6028(97)01086-8 Booth, 1998, Surf. Sci., 397, 258, 10.1016/S0039-6028(97)00742-5 Pettersson, 2001, J. Synchrotron Radiat., 8, 136, 10.1107/S0909049500020355 Chen, 2002, Surf. Sci., 497, 37, 10.1016/S0039-6028(01)01593-X Kang, 2003, J. Chem. Phys., 118, 6059, 10.1063/1.1556849 Toomes, 2003, Surf. Sci., 522, 9, 10.1016/S0039-6028(02)02355-5 Tersoff, 1985, Phys. Rev. B, 31, 805, 10.1103/PhysRevB.31.805 M. Odelius, unpublished data. Öström, 2003, J. Chem. Phys., 118, 3782, 10.1063/1.1539866 Öström, 2003, Phys. Rev. Lett., 91, 046102, 10.1103/PhysRevLett.91.046102 Witte, 1998, Phys. Rev. Lett., 80, 121, 10.1103/PhysRevLett.80.121 Manner, 1998, Langmuir, 14, 1716, 10.1021/la971045p Chesters, 1989, Surf. Sci., 209, 89, 10.1016/0039-6028(89)90060-5 Pireaux, 1976, Phys. Rev. A, 14, 2133, 10.1103/PhysRevA.14.2133 Madey, 1978, Surf. Sci., 76, 397, 10.1016/0039-6028(78)90105-X Wöll, 2000, Chem. Phys. Lett., 332, 553, 10.1016/S0009-2614(00)01308-7 Grunze, 1984, Phys. Rev. Lett., 53, 850, 10.1103/PhysRevLett.53.850 Dahl, 1999, Phys. Rev. Lett., 83, 1814, 10.1103/PhysRevLett.83.1814 Dahl, 2001, Appl. Catal. A, 222, 10.1016/S0926-860X(01)00826-2 Puglia, 1995, Surf. Sci., 342, 119, 10.1016/0039-6028(95)00798-9 Guest, 1992, Surf. Sci., 1992, 239, 10.1016/0039-6028(92)90660-X Sandell, 1991, Surf. Sci., 241, 1, 10.1016/0039-6028(91)90199-3 Carter, 1990, Chem. Phys. Lett., 169, 218, 10.1016/0009-2614(90)85191-E Carter, 1990, Surf. Sci., 226, 339, 10.1016/0039-6028(90)90498-W Föhlisch, 2004, Phys. Rev. B, 69, 153408, 10.1103/PhysRevB.69.153408 Hoeft, 2001, Phys. Rev. Lett., 87, 86101, 10.1103/PhysRevLett.87.086101 Bredow, 2002, J. Phys. Chem. B, 106, 7053, 10.1021/jp014628n Di Valentin, 2002, J. Chem. Phys., 117, 2299, 10.1063/1.1490923 Norskov, 2002, J. Catal., 209, 275, 10.1006/jcat.2002.3615 Stöhr, 1999, J. Electron. Spectrosc. Relat. Phenom., 98–99, 189, 10.1016/S0368-2048(98)00286-2 Myneni, 2002, J. Phys. Condens. Matter, 14, 213, 10.1088/0953-8984/14/8/106 Wernet, 2004, Science, 304, 995, 10.1126/science.1096205 Näslund, 2003, J. Phys. Chem. A, 107, 6869, 10.1021/jp034296h Hess, 2000, Appl. Phys. A, 71, 477, 10.1007/s003390000703 Nilsson, 1998, J. Electron. Spectrosc. Relat. Phenom., 93, 143, 10.1016/S0368-2048(98)00167-4 A. Föhlisch, M. Stichler, C. Keller, W. Wurth, A. Nilsson, unpublished data. H. Öström, H. Ogasawara, L.G.M. Pettersson, A. Nilsson, Surf. Sci., in press. L. Weinhardt, O. Fuchs, C. Danz, C. Heske, E. Umbach, unpublished data.