First-principles simulation of soft x-ray spectroscopy

Progress in Chemistry

Volumn 24, Issue 6, 2012, Pages 964-980

  Hua, Weijie ^a   Gao, Bin ^b   Luo, Yi ^c  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF TROMSØ   (Norway)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

First principles; Soft x ray spectroscopy; X ray absorption spectroscopy (XAS); X ray emission spectroscopy (XES); X ray photoelectron spectroscopy (XPS)

Indexed keywords

EID: 84866250095     PISSN: 1005281X     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (111)

1. Hohenberg P, Kohn W. Phys. Rev., 1964, 136: B864-B871
2. Kohn W, Sham L J. Phys. Rev., 1965, 140: A1133-A1138
3. Runge E, Gross E K L. Phys. Rev. Lett., 1984, 52: 997-1000
4. Bethe H A, Salpeter E E. Phys. Rev., 1951, 82: 309-310
5. Ankudinov A L, Ravel B, Rehr J J, Conradson S D. Phys. Rev. B, 1998, 58: 7565-7576
6. Ankudinov A L, Rehr J J. Phys. Rev. B, 2000, 62: 2437-2445
7. http://nobelprize.org
8. Hergenhahn L J. Phys. B: At. Mol. Opt. Phys., 2004, 37: R89-R135
9. Minkov I, Gel'mukhanov E, Eriedlein R, Osikowicz W, Suess C, Olhrwall G, Sorensen S L, Braun S, Murdey R, Salaneck W R, Ågren H. J. Chem. Phys., 2004, 121: 5733-5739
10. Bagus P S. Phys. Rev., 1965, 139: A619-A634
11. Triguero L, Plashkevych O, Pettersson L G M, Ågren H. J. Electron Spectrosc. Relat. Phenom., 1999, 104: 195-207
12. Krause M O, Vestal M L, Johnston W H, Carlson T A. Phys. Rev., 1964, 133: A385-A390
13. Gao B, Wu Z, Luo Y. J. Chem. Phys., 2008, 128: art. no. 234704
14. Åberg T. Phys. Rev., 1964, 156: 35-41
15. Manne R, Åberg T. Chem. Phys. Lett., 1970, 7: 282-284
16. Ågren H, Carravetta V. Int. J. Quantum Chem., 1992, 42: 685-718
17. Brena B, Luo Y, Nyberg M, Camiato S, Nilson K, Alfredsson Y, Åhlund J, Mårtensson N, Siegbahn H, Puglia C. Phys. Rev. B, 2004, 70: art. no. 195214
18. Brena B, Camiato S, Luo Y. J. Chem. Phys., 2005, 122: art. no. 184316
19. Martin R L, Shirley D A. J. Chem. Phys., 1976, 64: 3685-3689
20. Camiato S, Luo Y. J. Electron Spectrosc. Relat. Phenom., 2005, 142: 163-171
21. Triguero L, Plashkevych O, Pettersson L G M, Ågren H. J. Electron Spectrosc. Relat. Phenom., 1999, 104: 195-207
22. Niwa Y, Kobayashi H, Tsuchiya T. J. Chem. Phys., 1974, 60: 799-807
23. Ghosh A, Eitzgerald J, Gassman P G, Almlof J. Inorg. Chem., 1994, 33: 6057-6060
24. Dufour G, Poncey C, Rochet E, Roulet H, Sacchi M, Santis M D, Crescenzi M D. Surf. Sci., 1994, 319: 251-266
25. Ottaviano L, Nardo S D, Lozzi L, Passacantando M, Picozzi P, Santucci S. Surf. Sci., 1997, 373: 318-332
26. Ottaviano L, Lozzi L, Ramondo E, Picozzi P, Santucci S. J. Electron Spectrosc. Relat. Phenom., 1999, 105: 145-154
27. Peisert H, Knupfer M, Link J. Surf. Sci., 2002, 515: 491-498
28. Schwieger T, Peisert H, Golden M S, Knupfer M, Fink J. Phys. Rev. B, 2002, 66: art. no. 155207
29. Stöhr J. NEXAFS Spectroscopy. Berlin, Heidelberg, New York: Springer Verlag, 1992
30. Simons J, Nichols J. Quantum Mechanics in Chemistry, 1st ed. Oxford University Press, ISA, 1997
31. Schatz G C, Ratner M A. Quantum Mechanics in Chemistry, 1st ed, Dover Publications, 2002
32. Von Barth L, Grossman G. Solid State Commun., 1979, 32: 645-649
33. Von Barth L, Grossmann G. Phys. Rev. B, 1982, 25: 5150-5179
34. Privalov T, Gel'mukhanov F, Ågren H. Phys. Rev. B, 2001, 64: art. no. 165115
35. Privalov T, Gel'mukhanov F, Ågren H. Phys. Rev. B, 2001, 64: art. no. 165116
36. Ågren H, Arneberg R. Phys. Scr., 1983, 28: 80-85
37. Slater J C. Quantum Theory of Molecules and Solids. Mc Graw Hill, USA, 1974
38. Slater J C. Adv. Quant. Chem., 1972, 6: 1-92
39. Slater J C, Johnsson K H. Phys. Rev. B, 1972, 5: 844-853
40. Janak J F. Phys. Rev. B, 1978, 18: 7165-7168
41. Schmidt M W, Baldridge K K, Boatz J A, Elbert S T, Gordon M S, Jensen J H, Koseki S, Matsunaga N, Nguyen K A, Su S, Windus T L, Dupuis M, Montgomery J A Jr. J. Comput. Chem., 1993, 14: 1347-1363
42. Kutzelnigg W, Fleischer L, Schindler M. NMR Basic Principles and Progress. Heidelberg: Springer Verlag, 1990, 23: 165
43. Hermann K, Pettersson L G M, Casida M E, Haul C, Goursot A, Koester A, Proynov E, St-Amant A, Salahub D R, Carravetta V, Duarte H, Friedrich C, Godbout N, Guan J, Jamorski C, Leboeuf M, Leetmaa M, Nyberg M, Patchkovskii S, Pedocchi L, Sim F, Triguero L, Vela A. StoBe-deMon, version 3.0. 2007
44. Hetényi B, Angelis F D, Giannozzi P, Car R. J. Chem. Phys. 2004, 120: 8632-8637
45. Aring;gren H, Carravetta V, Vahtras O, Pettersson L G M. Chem. Phys. Lett., 1994, 222: 75-81
46. Ågren H, Carravetta V, Pettersson L G M, Vahtras O. Physica B, 1995, 208/209: 477-480
47. Hunt W J, Goddard W A III. Chem. Phys. Lett., 1969, 3: 414-418
48. Prendergast D, Galli G. Phys. Rev. Lett., 2006, 96: art. no. 215502
49. Schwartz C P, Lejio J S, Duffin A M, England A H, Kelly D N, Prendergast D, Saykally R. J. Proc. Natl. Acad. Sci. U. S. A., 2010, 107: 14008-14013
50. Schwartz C P, Saykally R J, Prendergast D. J. Chem. Phys., 2010, 133: art. no. 044507
51. Lejio J S, SChwartz C P, Saykally R J, Prendergast D. Chem. Phys. Lett., 2008, 467: 195-199
52. Schwartz C P, Uejio J S, Saykally R J, Prendergast D. J. Chem. Phys., 2009, 130: art. no. 184109
53. Jolly W L, Hendrickson D N. J. Am. Chem. Soc., 1970, 92: 1863-1871
54. Davis D W, Shirley D A. Chem. Phys. Lett., 1972, 15: 185-190
55. Best P E. J. Chem. Phys., 1972, 49: 2797-2805
56. Plashkevych O, Privalov T, Ågren H, Carravetta V, Ruud K. Chem. Phys., 2000, 260: 11
57. Brena B, Luo Y, Nyberg M, Camiato S, Nilson K, Alfredsson Y, Åhlund J, Mårtensson N, Siegbahn H, Puglia C. Phys. Rev. B, 2004, 70: art. no. 195214
58. Nyberg M, Luo Y, Triguero L, Pettersson L G M, Ågren H. Phys. Rev. B, 1999, 60: 7956-7960
59. Hua W, Yamane H, Gao B, Jiang J, Li S, Kato H S, Kawai M, Hatsui T, Luo Y, Kosugi N, Ågren H. J. Phys. Chem. B, 2010, 114: 7016-7021
60. Gao B, Wu Z Y, Ågren H, Luo Y. J. Chem. Phys., 2009, 131: art. no. 034704
61. Hua W, Gao B, Li S, Ågren H, Luo Y. Phys. Rev. B, 2010, 82: art. no. 155433
62. Hua W, Gao B, Li S, Ågren H, Luo Y. J. Phys. Chem. B, 2010, 114: art. no. 13214
63. Gao B, Jiang J, Liu K, Luo Y. BIONANO-LEGO, version 2.0. Royal Institute of Technology, Sweden, 2008
64. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Montgomery J A, Jr Vreven T, Kudin K N, Burant J C, Millam J M, Iyengar S S, Tomasi J, Barone V, Mennucci B, Cossi M, Scalmani G, Rega N, Petersson G A, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Klene M, Li X, Knox J E, Hratchian H P, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Ayala P Y, Morokuma K, Voth G A, Salvador P, Dannenberg J J, Zakrzewski V G, Dapprich S, Daniels A D, Strain M C, Farkas O, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Ortiz J V, Cui Q, Baboul A G, Chfford S, Cioslowski J, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin R L, Fox D J, Keith T, Al-Laliam M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Gonzalez C, Pople J. A. GAUSSIAN 03, revision D. 01. Gaussian, Inc.: Wallingford, CT, 2004
65. Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Scalmani G, Barone V, Mennucci B, Petersson G A, Nakatsuji H, Caricato M, Li X, Hratchian H P, Izmaylov A F, Bloino J, Zheng G, Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery J A, Jr Peralta J E, Ogliaro F, Bearpark M, Heyd J J, Brothers E, Kudin K N, Staroverov V N, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant J C, Iyengar S S, Tomasi J, Cossi M, Rega N, Millam J M, Klene M, Knox J E, Cross J B, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann R E, Yazyev O, Austin A J, Cammi R, Pomelli C, Ochterski J W, Martin R L, Morokuma K, Zakrzewski V G, Voth G A, Salvador P, Dannenberg J J, Dapprich S, Daniels A D, Farkas O, Foresman J B, Ortiz J V, Cioslowski J, Fox D J. GALSS1AN 09 revision A. 02. Wallingford CT: Gaussian Inc., 2009
66. Triguero L, Pettersson L G M, Ågren H. Phys. Rev. B, 1998, 58: 8097-8110
67. Leetmaa M, Ljungberg M P, Lyubartsev A, Nilsson A, Pettersson L G M. J. Electron Spectrosc. Relat. Phenom., 2010, 177: 135-157
68. Langhoff P W. in Electron Molecule and Photon Molecule Collisions (Eds. Rescigno T N, McKoy B V, Schneider B). New York: Plenum, 1979: 183
69. Casida M E, Daul C, Goursot A, Koster A M, Pettersson L G M, Proynov E, St-Amant A, Salahub D K. DEMON-KS Version 4.0 (deMon Software, 1997)
70. Nyberg M, Luo Y, Triguero L, Pettersson L G M, Ågren H. Phys. Rev. B, 1999, 60: 7956-7960
71. Maxwell A, Brühwiler P, Arvanitis D, Hasselström J, Mårtensson N. Chem. Phys. Lett., 1996, 260: 71-77
72. Brühwiler P A, Maxwell A J, Rudolf P, Gutleben C D, Wästberg B, Mårtensson N. Phys. Rev. Lett., 1993, 71: 3721-3724
73. Gao B, Wu Z, Ågren H, Luo Y. J. Comp. Phys., 2009, 131: art. no. 034704
74. Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Eirsov A A. Science, 2004, 306: 666-669
75. Lee C, Wei X, Kysar J W, Hone J. Science, 2008, 321: 385-388
76. Kane C L, Mele E J. Phys. Rev. Lett. 2005, 95: art. no. 226801
77. Novoselov K S, Geim A K, Morozov S V, Jiang D, Katsnelson M I, Grigorieva I V, Dubonos S V, Eirsov A A. Nature, 2005, 438: 197-200
78. Wang X, Zhi L, Müllen K. Nano Lett., 2008, 8: 323-327
79. Pacilé D, Papagno M, Rodríguez A E, Grioni M, Papagno L, Girit Ç Ö, Meyer J C, Begtrup G E, Zettl A. Phys. Rev. Lett., 2008, 101: art. no. 066806
80. Jeong H K, Noh H J, Kim J Y, Colakerol L, Glans P A, Jin M H, Smith K E, Lee Y H. Phys. Rev. Lett., 2009, 102: 099701
81. Pacilé D, Papagno M, Rodríguez A E, Grioni M, Papagno L, Girit Ç Ö, Meyer J C, Begtrup G E, Zettl A. Phys. Rev. Lett., 2009, 102: art. no. 099702
82. Stone A J, Wales D J. Chem. Phys. Lett., 1986, 128: 501-503
83. Schultz B J, Patridge C J, Lee V, Jaye C, Lysaght P S, Smith C, Bamett J, Fischer D A, Prendergast D, Banerjee S. Nat. Commun., 2011, 2: art. no. 372
84. Corney A. Atomic and Laser Spectroscopy. New York: Oxford University Press, 1977
85. Ågren H, Arneberg R, Muller J, Manne R. Chem. Phys., 1984, 83: 53-67
86. Ågren H, Carravetta V, Vahtras O, Pettersson L G M. Theor. Chem. Acc., 1997, 97: 14-40
87. Kirtley S M, Mullins O C, Chen J, van Elp J, George S J, Chen C, O'Halloran T, Cramer S P. Biochim. Biophys. Acta, 1992, 1132: 249-254
88. MacNaughton J B, Moewes A, Lee J S, Wettig S D, Kraatz H, Ouyang L Z, Ching W Y, Kurmaev E Z. J. Phys. Chem. B, 2006, 110: 15742-15748
89. MacNaughton J B, Kurmaev E Z, Einkelstein L D, Lee J S, Wettig S D, Moewes A. Phys. Rev. B, 2006, 73: art. no. 205114
90. Kato H S, Eumkawa M, Kawai M, Taniguchi M, Kawai T, Hatsui T, Kosugi N. Phys. Rev. Lett., 2004, 93: art. no. 086403
91. Fumkawa M, Kato H S, Taniguchi M, Kawai T, Hatsui T, Kosugi N, Yoshida T, Aida M, Kawai M. Phys. Rev. B, 2007, 75: art. no. 045119
92. MacNaughton J, Moewes A, Kurmaev E Z. J. Phys. Chem. B, 2005, 109: 7749-7757
93. Harada Y, Takeuchi T, Kino H, Fukushima A, Takakura K, Hieda K, Nakao A, Shin S, Fukuyama H. J. Phys. Chem. A, 2006, 110: 13227-13231
94. Ekström L, Norman P, Carravetta V, Ågren H. Phys. Rev. Lett., 2006, 97: art. no. 143001
95. Healion D M, Schweigert I V, Mukamel S. J. Phys. Chem. A, 2008, 112: 11449-11461
96. Hitchcock A P, Tronc M, Modelli A. J. Phys. Chem., 1989, 93: 3068-3077
97. Jordan-Sweet J L, Kovac C A, Goldberg M J, Morar J E. J. Chem. Phys., 1988, 89: 2482-2489
98. Pettersson L G M, Ågren H, Schurmann B L, Lippitz A, Lnger W E S. Int. J. Quant. Chem., 1977, 63: 749-765
99. Plashkevych O, Yang L, Vahtras O, Ågren H, Petterson L G M. Chem. Phys., 1997, 222: 125-137
100. Jiang J, Liu K, Lu W, Luo Y. J. Chem. Phys., 2006, 124: art. no. 214711
101. Gao B, Jiang J, Liu K, Wu Z Y, Lu W, Luo Y. J. Comput. Chem., 2008, 29: 434-444
102. Gao B, Jiang J, Wu Z, Luo Y. J. Comp. Phys., 2008, 128: 084707
103. Cooper G, Sze K H, Brion C E. J. Am. Chem. Soc., 1989: 111: 5051-5058
104. Ishii I, McLaren R, Hitchcock A P, Jordan K D, Choi Y, Robin M B. Can J. Chem., 1988, 66: 2104-2121
105. Kay R B, van der Leeuw P E, van der Wiel M J. J. Phys B: At. Mol. Phys., 1977, 10: 2513-2519
106. Hellwege K L. Landolt-Börnstein Numerical Data and Functional Relationship in Science and Technology, New Series, Group II. Berlin: Springer, 1976
107. Madelung O. Landolt-Börnstein Numerical Data and Functional Relationship in Science and Technology, New Series, Group II. Berlin: Springer, 1992
108. Hitchcock A P, Brion C E. J. Electron Spectrosc. Rel. Phen., 1979, 15: 201-206
109. Hitchcock A P, Brion C E. J. Electron Spectrosc. Rel. Phen., 1977, 10: 317-330
110. Hövel S, Kolczewski C, Wühn M, Albers J, Weiss K, Wöll C. J. Chem. Phys., 2000, 112: 3909-3916
111. Luo Y, Ågren H, Gel'mukhanov F, Guo J, Skytt P, Wassdahl N, Nordgren J. Phys. Rev. B, 1995, 52: 14479-14496