Theoretical predictions of trends in spectroscopic properties of gold containing dimers of the 6p and 7p elements and their adsorption on gold

Journal of Chemical Physics

Volumn 133, Issue 10, 2010, Pages

  Pershina, V ^a   Borschevsky, A ^a,b   Anton, J ^c   Jacob, T ^c  

^a GSI HELMHOLTZZENTRUM FÜR SCHWERIONENFORSCHUNG GMBH   (Germany)

^b MASSEY UNIVERSITY   (New Zealand)

^c UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION ENTHALPIES; BOND STRENGTH; COMPONENT DENSITY; ELECTRONIC STRUCTURE CALCULATIONS; GOLD CONTAINING; LARGE SPIN; LINEAR CORRELATION; P-ELEMENTS; RELATIVISTIC EFFECTS; SPECTROSCOPIC PROPERTY; SUBLIMATION ENTHALPY; THEORETICAL PREDICTION;

ADSORPTION; BOND STRENGTH (MATERIALS); DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRONIC STRUCTURE; ENTHALPY; GOLD; NUCLEAR ENERGY; POTENTIAL ENERGY; RADON; SUBLIMATION;

BINDING ENERGY;

GOLD; HEAVY METAL;

ADSORPTION; ARTICLE; CHEMISTRY; DIMERIZATION; MOLECULAR DYNAMICS; QUANTUM THEORY; SPECTROSCOPY; SURFACE PROPERTY; THERMODYNAMICS;

ADSORPTION; DIMERIZATION; GOLD; METALS, HEAVY; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SPECTRUM ANALYSIS; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 77956893995     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3476470     Document Type: Article

References (47)

1. B. Fricke and J. T. Waber, Actinides Rev. ACTNAE 0001-7353 1, 433 (1971).
2. P. Schwerdtfeger and M. Seth, Encyclopedia on Calculational Chemistry (Wiley, New York, 1998), Vol. 4, pp. 2480-2499.
3. O. L. Keller, Jr., J. L. Burnett, T. A. Carlson, and C. W. Nestor, Jr., J. Phys. Chem. JPCHAX 0022-3654 74, 1127 (1970) 10.1021/j100700a029
4. O. L. Keller, C. W. Nestor, Jr., and B. Fricke, J. Phys. Chem. JPCHAX 0022-3654 78, 1945 (1974). 10.1021/j100612a015
5. B. Eichler, Kernenergie KERNAQ 0023-0642 10, 307 (1976).
6. The Chemistry of Superheavy Elements, edited by, M. Schädel, (Kluwer Academic, Dordrecht, 2003).
7. D. C. Hoffman, D. M. Lee, and V. Pershina, in The Chemistry of the Actinide and Transactinide Elements, 3rd ed., edited by, L. R. Morss, N. M. Edelstein, and, J. Fuger, (Springer, New York, 2006), Chap., pp. 1652-1752. 10.1007/1-4020-3598-5-14
8. A. Türler and K. E. Gregorich, in The Chemistry of Superheavy Elements, edited by, M. Schädel, (Kluwer Academic, Dordrecht, 2003), p. 117
9. H. W. Gäggeler and A. Türler, in The Chemistry of Superheavy Elements, edited by, M. Schädel, (Kluwer Academic, Dordrecht, 2003), p. 237.
10. B. Eichler and R. Eichler, in The Chemistry of Superheavy Elements, edited by, M. Schädel, (Kluwer Academic, Dordrecht, 2003), p. 205.
11. A. B. Yakushev, I. Zvara, Yu. Ts. Oganessian, A. V. Belozerov, S. N. Dmitriev, B. Eichler, S. Hübener, E. A. Sokol, A. Türler, A. V. Yeremin, G. V. Buklanov, M. L. Chelnokov, V. I. Chepigin, V. A. Gorshkov, A. V. Gulyaev, V. Ya. Lebedev, O. N. Malyshev, A. G. Popeko, S. Soverna, Z. Szeglowski, S. N. Timokhin, S. P. Tretyakova, V. M. Vasko, and M. G. Itkis, Radiochim. Acta RAACAP 0033-8230 91, 433 (2003). 10.1524/ract.91.8.433.20010
12. R. Eichler, N. V. Aksenov, A. V. Belozerov, G. A. Bozhikov, V. I. Vhepigin, S. N. Dmitriev, R. Dressler, H. W. Gäggeler, V. A. Gorshkov, F. Haenssler, M. G. Itkis, A. Laube, V. Ya. Lebedev, O. N. Malyshev, Yu. Ts. Oganessian, O. V. Petrushkin, D. Piguet, P. Rasmussen, S. V. Shishkin, S. V. Shutov, A. I. Svirikhin, E. E. Tereshatov, G. K. Vostokin, M. Wegrzecki, and A. V. Yeremin, Nature (London) NATUAS 0028-0836 447, 72 (2007). 10.1038/nature05761 (Pubitemid 46685841)
13. R. Eichler, N. V. Aksenov, Yu. V. Albin, A. V. Belozerov, G. A. Bozhikov, V. I. Chepigin, S. N. Dmitriev, R. Dressler, H. W. Gäggeler, V. A. Gorshkov, R. A. Henderson, A. M. Johnsen, J. M. Kenneally, V. Ya. Lebedev, O. N. Malyshev, K. J- Moody, Yu. Ts. Oganessian, O. V. Petrushkin, D. Piguet, A. G. Popeko, P. Rasmussen, A. Serov, D. A. Shaughnessy, S. V. Shishkin, A. V. Shutov, M. A. Stoyer, A. I. Svirikhin, E. E. Tereshatov, G. K. Vostokin, M. Wegrzecki, P. A. Wilk, and A. V. Yeremin, Radiochim. Acta RAACAP 0033-8230 98, 133 (2010). 10.1524/ract.2010.1705
14. A. Yakushev, Presentation at the Seventh Workshop on the Chemistry of the Heaviest Elements, Mainz, October 2009 (unpublished).
15. Y. Oganessian, J. Phys. G JPHGBM 0305-4616 34, R165 (2007). 10.1088/0954-3899/34/4/R01
16. V. Pershina, A. Borschevsky, J. Anton, and T. Jacob, J. Chem. Phys. JCPSA6 0021-9606 132, 194314 (2010). 10.1063/1.3425996
17. V. Pershina, T. Bastug, T. Jacob, B. Fricke, and S. Varga, Chem. Phys. Lett. CHPLBC 0009-2614 365, 176 (2002).
18. V. Pershina and T. Bastug, Chem. Phys. CMPHC2 0301-0104 311, 139 (2005). 10.1016/j.chemphys.2004.09.030 (Pubitemid 40298940)
19. V. Pershina, J. Anton, and B. Fricke, J. Chem. Phys. JCPSA6 0021-9606 127, 134310 (2007). 10.1063/1.2770712 (Pubitemid 47531617)
20. C. Sarpe-Tudoran, J. Anton, B. Fricke, V. Pershina, and J. Anton, J. Chem. Phys. JCPSA6 0021-9606 126, 174702 (2007). 10.1063/1.2727447 (Pubitemid 46717797)
21. V. Pershina, J. Anton, and T. Jacob, J. Chem. Phys. JCPSA6 0021-9606 131, 084713 (2009). 10.1063/1.3212449
22. V. Pershina, J. Anton, and T. Jacob, Chem. Phys. Lett. CHPLBC 0009-2614 480, 157 (2009). 10.1016/j.cplett.2009.08.069
23. J. Anton, B. Fricke, and P. Schwerdtfeger, Chem. Phys. CMPHC2 0301-0104 311, 97 (2005). 10.1016/j.chemphys.2004.10.012 (Pubitemid 40298936)
24. N. Gaston, I. Opahle, H. W. Gäggeler, and P. Schwerdtfeger, Angew. Chem., Int. Ed. ACIEF5 1433-7851 46, 1663 (2007). 10.1002/anie.200604262 (Pubitemid 46981346)
25. E. A. Rykova, A. Zaitsevskii, N. S. Mosyagin, T. A. Isaev, and A. V. Titov, J. Chem. Phys. JCPSA6 0021-9606 125, 241102 (2006). 10.1063/1.2403850 (Pubitemid 46058258)
26. A. Zaitsevskii, E. Rykova, N. S. Mosyagin, and A. V. Titov, Cent. Eur. J. Phys. CEJPA6 1644-3608 4, 448 (2006). 10.2478/s11534-006-0029-7
27. A. Zaitsevskii, C. van Wüllen, E. A. Rykova, and A. V. Titov, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 12, 4152 (2010). 10.1039/b923875a
28. A. Zaitsevskii, C. van Wüllen, and A. V. Titov, J. Chem. Phys. JCPSA6 0021-9606 132, 081102 (2010). 10.1063/1.3336403
29. W. Liu, C. van Wüllen, F. Wang, and L. Li, J. Chem. Phys. JCPSA6 0021-9606 116, 3626 (2002) 10.1063/1.1446026 (Pubitemid 34923802)
30. W. Liu, C. van Wüllen, Y. K. Han, Y. J. Choi, and Y. S. Lee, Adv. Quantum Chem. AQCHA9 0065-3276 39, 325 (2001). 10.1016/S0065-3276(05)39019-8 (Pubitemid 33804526)
31. V. Pershina, in Relativistic Methods for Chemists, Challenges and Advances in Computational Chemistry and Physics, edited by, M. Barysz, and, Y. Ishikawa, (Springer, London, 2010), Chap., pp. 451-520.
32. J. Anton, B. Fricke, and E. Engel, Phys. Rev. A PLRAAN 1050-2947 69, 012505 (2004). 10.1103/PhysRevA.69.012505
33. E. Engel, S. Keller, and R. M. Dreizler, Phys. Rev. A PLRAAN 1050-2947 53, 1367 (1996). 10.1103/PhysRevA.53.1367
34. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 38, 3098 (1988). 10.1103/PhysRevA.38.3098
35. J. P. Perdew, Phys. Rev. B PLRBAQ 0556-2805 33, 8822 (1986) 10.1103/PhysRevB.33.8822
36. J. P. Perdew, Phys. Rev. B PLRBAQ 0556-2805 34, 7406 (1986). 10.1103/PhysRevB.34.7406
37. R. S. Mulliken, J. Chem. Phys. JCPSA6 0021-9606 23, 1833 (1955). 10.1063/1.1740588
38. P. Pyykkö, S. Riedel, and M. Patzschke, Chem.-Eur. J. CEUJED 0947-6539 11, 3511 (2005). 10.1002/chem.200401299 (Pubitemid 40819435)
39. P. Pyykkö and M. Atsumi, Chem.-Eur. J. CEUJED 0947-6539 15, 186 (2009). 10.1002/chem.200800987
40. H. Rossbach and B. Eichler, ZfK-527, Akademie der Wissenschaft der DDR, ISSN 0138-2950, Juni 1984.
41. S. Soverna, R. Dressler, Ch. E. Düllmann, B. Eichler, R. Eichler, H. W. Gäggeler, F. Haenssler, J. -P. Niklaus, D. Piguet, Z. Qin, A. Türler, and A. B. Yakushev, Radiochim. Acta RAACAP 0033-8230 93, 1 (2005). 10.1524/ract.93.1.1.58298 (Pubitemid 40222937)
42. S. König, H. W. Gäggeler, R. Eichler, F. Haenssler, S. Soverna, R. Dressler, S. Friedrich, D. Piguet, and L. Tobler, PSI Annual Report 2005, Jan. 2006, p. 5.
43. F. Haenssler, R. Eichler, H. W. Gäggeler, S. Soverna, R. Dressler, D. Piguet, S. König, and Ch. Eyholzer, PSI Annual Report 2005, 2006.
44. R. Eichler, Radiochim. Acta RAACAP 0033-8230 93, 245 (2005). 10.1524/ract.93.4.245.64069 (Pubitemid 40579774)
45. E. Eichler and M. Schädel, J. Phys. Chem. B JPCBFK 1089-5647 106, 5413 (2002). 10.1021/jp015553q (Pubitemid 35281904)
46. CRC Handbook on Chemistry and Physics, 86th ed., edited by, D. R. Lide, (CRC, Boca Raton, 2005).
47. Langes Handbook of Chemistry, edited by, J. A. Dean, (McGraw-Hill, New York, 1985).