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36. Surman M, Hagans PL, Wilson NE, Baily CJ, Russell AE (2002) Surf Sci 511:L303
37. Wang Y, de Gironcoli S, Hush NS, Reimers JR (2007) J Am Chem Soc 129:10402
38. Westerberg S, Wang C, Somorjai GA (2005) Surf Sci 582:137
39. Wong YT, Hoffmann R (1991) J Phys Chem 95:859
40. Yeo YY, Vattuone L, King DA (1997) J Chem Phys 106:392
41. Fielicke A, Gruene P, Meijer G, Rayner DM (2009) Surf Sci 603:1427
42. Collins DM, Spicer WE (1977) Surf Sci 69:85
43. Philipsen P, van Lenthe E, Snijders J, Baerends E (1997) Phys Rev B 56:13556
44. Alaei M, Akbarzadeh H, Gholizadeh H, de Gironcoli S (2008) Phys Rev B 77:085414
45. Allyn CL, Gustafsson T, Plummer EW (1977) Chem Phys Lett 47:127
46. Neumann H-JFaM (1988) Appl Phys A 47:3
47. Rogozik J, Dose V (1986) Surf Sci 176:847
48. Perdew JP, Yue W (1986) Phys Rev B 33:8800
49. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992)
Phys Rev B 46:6671
50. Perdew JP, Zunger A (1981) Phys Rev B 23:5048
51. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
52. Ernzerhof M, Perdew JP (1998) J Chem Phys 109:3313
53. Becke AD (1993) J Chem Phys 98:5648
54. Adamo C, Barone V (1999) J Chem Phys 110:6158
55. Heyd J, Scuseria GE, Ernzerhof M (2003) J Chem Phys 118:8207
56. Zhao Y, Chen F (2008) J Multivar Anal 99:215
57. Zhao Y, Schultz NE, Truhlar DG (2005) J Chem Phys 123:161103
58. Zhao Y, Schultz NE, Truhlar DG (2006) J Chem Theory Comput 2:364
59. Zhao Y, Truhlar DG (2006) J Chem Phys 125:194101
60. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:13126
61. Zhao Y, Truhlar DG (2006) J Phys Chem 110:5121
62. Zhao Y, Truhlar DG (2008) J Chem Theory Comput 4:1849
63. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215
64. Frisch GW, Schlegel HB, Scuseria GE, Robb MA, Pople JA et al Gaussian 09, Revision A.1
(Gaussian Inc, Wallingford CT2009)
65. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
66. Grimme S (2006) J Comput Chem 27:1787
67. Becke AD (1996) J Chem Phys 104:1040
68. Becke AD (1993) J Chem Phys 98:1372
69. Chai J-D, Head-Gordon M (2008) J Chem Phys 128:084106
70. Hay PJ, Wadt WR (1985) J Chem Phys 82:299
71. Gorelsky SI, AOMix: program for molecular orbital analysis. University of Ottawa, version
6.5 2011. http://www.sg-chem.net/
72. Gorelsky SI, Lever ABP (2001) J Organomet Chem 635:187
73. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure. IV. Constants of
diatomic molecules. Van Nostrand-Reinhold, New York
74. Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J (2000) Chem Phys Lett 319:563
75. Meerts WL, Leeuw FHD, Dymanus A (1977) Chem Phys 22:1557
76. Addicoat MA, Buntine MA, Metha GF, Gilbert ATB, Gill PMW (2007) J Phys Chem A
111:2625
77. Zhanpeisov NU, Fukumura H (2006) J Chem Theory Comput 2:801
78. Blyholder G (1964) J Phys Chem 68:2772
79. Nilsson A, Pettersson LGM (2004) Surf Sci Rep 55:49
80. Nilsson A, Weinelt M, Wiell T, Bennich P, Karis O, Wassdahl N, Stöhr J, Samant M (1997)
Phys Rev Lett 78:2847
Y.-W. Huang et al.
36. Surman M, Hagans PL, Wilson NE, Baily CJ, Russell AE (2002) Surf Sci 511:L303
37. Wang Y, de Gironcoli S, Hush NS, Reimers JR (2007) J Am Chem Soc 129:10402
38. Westerberg S, Wang C, Somorjai GA (2005) Surf Sci 582:137
39. Wong YT, Hoffmann R (1991) J Phys Chem 95:859
40. Yeo YY, Vattuone L, King DA (1997) J Chem Phys 106:392
41. Fielicke A, Gruene P, Meijer G, Rayner DM (2009) Surf Sci 603:1427
42. Collins DM, Spicer WE (1977) Surf Sci 69:85
43. Philipsen P, van Lenthe E, Snijders J, Baerends E (1997) Phys Rev B 56:13556
44. Alaei M, Akbarzadeh H, Gholizadeh H, de Gironcoli S (2008) Phys Rev B 77:085414
45. Allyn CL, Gustafsson T, Plummer EW (1977) Chem Phys Lett 47:127
46. Neumann H-JFaM (1988) Appl Phys A 47:3
47. Rogozik J, Dose V (1986) Surf Sci 176:847
48. Perdew JP, Yue W (1986) Phys Rev B 33:8800
49. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992)
Phys Rev B 46:6671
50. Perdew JP, Zunger A (1981) Phys Rev B 23:5048
51. Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
52. Ernzerhof M, Perdew JP (1998) J Chem Phys 109:3313
53. Becke AD (1993) J Chem Phys 98:5648
54. Adamo C, Barone V (1999) J Chem Phys 110:6158
55. Heyd J, Scuseria GE, Ernzerhof M (2003) J Chem Phys 118:8207
56. Zhao Y, Chen F (2008) J Multivar Anal 99:215
57. Zhao Y, Schultz NE, Truhlar DG (2005) J Chem Phys 123:161103
58. Zhao Y, Schultz NE, Truhlar DG (2006) J Chem Theory Comput 2:364
59. Zhao Y, Truhlar DG (2006) J Chem Phys 125:194101
60. Zhao Y, Truhlar DG (2006) J Phys Chem A 110:13126
61. Zhao Y, Truhlar DG (2006) J Phys Chem 110:5121
62. Zhao Y, Truhlar DG (2008) J Chem Theory Comput 4:1849
63. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120:215
64. Frisch GW, Schlegel HB, Scuseria GE, Robb MA, Pople JA et al Gaussian 09, Revision A.1
(Gaussian Inc, Wallingford CT2009)
65. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
66. Grimme S (2006) J Comput Chem 27:1787
67. Becke AD (1996) J Chem Phys 104:1040
68. Becke AD (1993) J Chem Phys 98:1372
69. Chai J-D, Head-Gordon M (2008) J Chem Phys 128:084106
70. Hay PJ, Wadt WR (1985) J Chem Phys 82:299
71. Gorelsky SI, AOMix: program for molecular orbital analysis. University of Ottawa, version
6.5 2011. http://www.sg-chem.net/
72. Gorelsky SI, Lever ABP (2001) J Organomet Chem 635:187
73. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure. IV. Constants of
diatomic molecules. Van Nostrand-Reinhold, New York
74. Bak KL, Gauss J, Helgaker T, Jørgensen P, Olsen J (2000) Chem Phys Lett 319:563
75. Meerts WL, Leeuw FHD, Dymanus A (1977) Chem Phys 22:1557
76. Addicoat MA, Buntine MA, Metha GF, Gilbert ATB, Gill PMW (2007) J Phys Chem A
111:2625
77. Zhanpeisov NU, Fukumura H (2006) J Chem Theory Comput 2:801
78. Blyholder G (1964) J Phys Chem 68:2772
79. Nilsson A, Pettersson LGM (2004) Surf Sci Rep 55:49
80. Nilsson A, Weinelt M, Wiell T, Bennich P, Karis O, Wassdahl N, Stöhr J, Samant M (1997)
Phys Rev Lett 78:2847