Theoretical study of (CO)n chemisorption on Pt and Pt3: Structural, electronic and vibrational properties

Chemical Physics Letters

Volumn 269, Issue 3-4, 1997, Pages 385-390

  Grönbeck, Henrik ^a,b   Andreoni, Wanda ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b IBM RESEARCH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031547598     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00276-5     Document Type: Article

References (30)

1. [1] Z. Xu, F.-S. Xiao, S.K. Purnell, O. Alexeev, S. Kawi, S.E. Deutsch and B.C. Gates, Nature 372 (1994) 346.
2. [2] A. Kaldor, D.M. Cox and M.R. Zakin, Adv. Chem. Phys. 70 (1988) 211.
3. [3] A.W. Castleman Jr. and K.H. Bowen Jr., J. Phys. Chem. 100 (1996) 12911.
4. [4] G. Schulze Icking-Konert, H. Handshuh, G. Ganteför and W. Eberhardt, Phys. Rev. Lett. 76 (1996) 1047.
5. [5] S.C. Chung, S. Krüger, S.P. Ruzankin, G. Pacchioni and N. Rösch, Chem. Phys. Lett. 248 (1995) 109, and references therein.
6. [6] D. Dai, S. Roszak and K. Balasubramanian, J. Chem. Phys. 104 (1996) 1471, and references therein.
7. [7] R. Hoffmann, Rev. Mod. Phys. 60 (1988) 601.
8. [8] F.A. Cotton and G. Wilkinson, Advanced inorganic chemistry, 5th ed. (Wiley, New York, 1988).
9. [9] G. Blyholder, J. Phys. Chem. 68 (1964) 2772.
10. [10] A. Grushow and K.M. Ervin, J. Am. Chem. Soc. 117 (1995) 11612.
11. [11] D.M. Ceperley and B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
12. [12] The parameterization adopted is from J.P. Perdew and A. Zunger, Phys. Rev. B 23 (1981) 5048.
13. [13] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
14. [14] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
15. [15] Pseudopotentials were generated with the method introduced in N. Troullier and J.L. Martins, Phys. Rev. B 46 (1992) 1754.
16. [16] The method is described in R.N. Barnett and U. Landman, Phys. Rev. B 48 (1993) 2081.
17. [17] P. Pulay, Chem. Phys. Lett. 73 (1980) 393.
18. [18] The DIIS computational scheme is that described in J. Hutter, H.P. Lüthi and M. Parrinello, Comput. Mat. Sci. 2 (1994) 224.
19. [19] P. Carloni, W. Andreoni, J. Hutter, A. Curioni, P. Giannozzi and M. Parrinello, Chem. Phys. Lett. 234 (1995) 50.
20. [20] K.P. Huber and G. Herzberg, Constants of diatomic molecules (Van Nostrand-Reinholt, New York, 1979).
21. [21] J. Li, G. Schreckenbach and T. Ziegler, J. Am. Chem. Soc. 117 (1995) 486.
22. [22] CRC handbook of chemistry and physics, ed. D.R. Lide (CRC Press, Boca Raton, 1994).
23. [23] K.M. Ervin, J. Ho and W.C. Lineberger, J. Chem. Phys. 89 (1988) 4514.
24. [24] H. Steininger, S. Lehwald and H. Ibach, Surface Sci. 123 (1982) 264.
25. [25] H. Froitzheim and M. Schulze, Surface Sci. 211/212 (1989) 837.
26. [26] B. Hammer, Y. Morikawa and J.K. Nørskov, Phys. Rev. Lett. 76 (1996) 2141.
27. [27] G. Longini and P. Chini, J. Am. Chem. Soc. 98 (1976) 7225.
28. [28] D.W. Bullet, Chem. Phys. Lett. 115 (1985) 450.
29. [29] See e.g. G.A. Benesh and D.A. King, Chem. Phys. Lett. 191 (1992) 315.
30. [30] D. Hoge, M. Tüshaus, E. Schweitzer and A.M. Bradshaw, Chem. Phys. Lett. 151 (1988) 230.