Bonding and magnetism in transition metal sandwich structures with the aromatic hydrocarbon coronene C24H12 outer layers

Chemical Physics

Volumn 342, Issue 1-3, 2007, Pages 223-235

  Philpott, Michael R ^a,b   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b NONE   (United States)

Author keywords

Aromatic hydrocarbon; Chemical bonding; Chromium; Coronene; Density functional theory; DFT; ELF; Iron; Kohn Sham levels; Magnetism; Organometallic molecules; Palladium; Sandwich molecules

Indexed keywords

EID: 36348994807     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2007.09.061     Document Type: Article

References (32)

1. Clar E. Polycyclic Hydrocarbons Vols. 1 and 2 (1964), Academic Press, London
2. Philpott M.R., and Kawazoe Y. Mater. Trans. (Japan) 48 (2007) 689
3. Philpott M.R., and Kawazoe Y. Chem. Phys. 337 (2007) 55
4. Murahashi T., Fujimoto M., Oka M., Hashimoto Y., Uemura T., Tatsumi Y., Nakao Y., Ikeda A., Sakaki S., and Kurosawa H. Science 313 (2006) 1104
5. Joachim C., and Ratner M.A. Proc. Nat. Acad. Sci. (US) 102 (2005) 8801
6. Weisman J.L., Lee T.J., Salama F., and Head-Gordon M. Astrophys. J. 587 (2003) 256
7. Thaddeus P. Philos. Trans. Roy. Soc. B 361 (2006) 1681
8. Foster N.R., Grieves G.A., Buchanan J.W., Flynn N.D., and Duncan M.A. J. Phys. Chem. 104 (2000) 11055
9. Savoia D., Trombini C., and Umani-Ronchi A. Pure Appl. Chem. 57 (1985) 1887
10. Burdett J.K., and Canadell E. Organometallics 4 (1985) 805
11. Shirai M., Igeta K., and Arai M. Chem. Commun. 2000 (2000) 623
12. Walter J. Adv. Mater. 12 (2000) 31
13. Novoselov K.S., Jiang D., Schedlin F., Khotkevich V.V., Morozov S.V., and Giem A.K. Proc. Nat. Acad. Sci. (US) 102 (2005) 10451
14. Zhang Y., Tan J.W., Stormer H.L., and Kim P. Nature 438 (2005) 201
15. Geim A.K., and MacDonald A.H. Phys. Today 60 8 (2007) 35
16. Kresse G., and Hafner J. Phys. Rev. B 47 (1993) 588
17. Kresse G., and Hafner J. Phys. Rev. B 49 (1994) 14251
18. Kresse G., and Furthmuller J. Comput. Mater. Sci. 6 (1996) 15
19. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
20. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
21. Kresse G., and Joubert J. Phys. Rev. B 59 (1999) 1758
22. Perdew J.P. In: Ziesche P., and Eschrig H. (Eds). Electronic Structure of Solids 1991 (1991), Akademie-Verlag, Berlin
23. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
24. Becke A.D., and Edgcombe K.E. J. Chem. Phys. 92 (1990) 5397
25. Silvi B., and Savin A. Nature 371 (1995) 683
26. Moreira I.deP.R., Costa R., Filatov M., and Illas F. J. Chem. Theo. Chem. 3 (2007) 764
27. Illas F., Moreira I.deP.R., Bofil J.P., and Filatov M. Phys. Chem. Chem. Phys. 8 (2006) 1645
28. Haaland A. Acc. Chem. Res. 12 (1979) 415
29. Rayon V.M., and Fenking G. Organometallics 22 (2003) 3304
30. Frison G., and Servin A. Internet Electron. J. Mol. Design 3 (2004) 222
31. Zenneck U. Angew. Chem. Int. Ed. (Engl.) 29 2 (1990) 126
32. Rapacioli M., Calvo F., Spiegelman S., Joblin C., and Wales D.J. J.Phys. Chem. A 109 (2005) 2487 For parallel coronenes, the lowest energy configurations were: (i) rotated 30° (minimum) E = -94.90 kJ/mol; (ii) shifted laterally (minimum) E = -93.66 kJ/mole; (iii) eclipsed (saddle point) E = -92.35 kJ/mol. Although the eclipsed was about 0.1 eV less stable than the rotated configuration, it does not appear to represent a significant interaction in the present context where metal-hydrocarbon interactions exceed 1 eV