Search for lowest-energy structure of Zintl dianion Si12 2-, Ge12 2-, and Sn12 2-

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Shao, Nan ^a   Bulusu, Satya ^a   Zeng, X C ^a  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT; COMPUTATIONAL GEOMETRY; DENSITY FUNCTIONAL THEORY; ENERGY GAP; FREE ENERGY; GERMANIUM; GLOBAL OPTIMIZATION; MOLECULAR ORBITALS; SILICON;

AROMATIC CHARACTER; DIANIONS; GERMANIASPHERENE; LOWEST-ENERGY STRUCTURE;

NEGATIVE IONS;

EID: 42449151345     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2897918     Document Type: Article

References (25)

1. A. Spiekermann, S. D. Hoffmann, and T. F. Fässler, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200503916 45, 3459 (2006); D. Y. Zubarev, A. N. Alexandrova, A. I. Boldvrev, L. F. Cui, X. Li, L. S. Wang, J. Chem. Phys. 124, 124305 (2006).
2. R. B. King, T. Heine, C. Corminboeuf, and P. v. R. Schleyer, J. Am. Chem. Soc. 126, 430 (2003).
3. A. D. Zdetsis, J. Chem. Phys. 0021-9606 10.1063/1.2746030 127, 014314 (2007); A. D. Zdetsis, J. Chem. Phys. 244308 (2007).
4. K. Wade, Adv. Inorg. Chem. Radiochem. 18, 1 (1976).
5. L. F. Cui, X. Huang, L. M. Wang, D. Y. Zubarev, A. I. Boldyrev, J. Li, and L. S. Wang, J. Am. Chem. Soc. 128, 8390 (2006).
6. L. F. Cui, X. Huang, L. M. Wang, J. Li, and L. S. Wang, J. Phys. Chem. A 110, 10169 (2006).
7. E. N. Esenturk, J. Fettinger, and B. Eichhorn, J. Am. Chem. Soc. 128, 9178 (2006).
8. E. N. Esenturk, J. Fettinger, Y. F. Lam, and B. Eichhorn, Angew. Chem., Int. Ed. 43, 2132 (2004).
9. L. F. Cui, X. Huang, L. M. Wang, J. Li, and L. S. Wang, Angew. Chem., Int. Ed. 46, 742 (2007).
10. S. Neukermans, E. Janssens, Z. F. Chen, R. E. Silverans, P. v. R. Schleyer, and P. Lievens, Phys. Rev. Lett. 92, 163401 (2004).
11. Z. F. Chen, S. Neukermans, X. Wang, E. Janssens, Z. Zhou, R. E. Silverans, R. B. King, P. v. R. Schleyer, and P. Lievens, J. Am. Chem. Soc. 128, 12829 (2006).
12. D. J. Wales, Energy Landscapes: With Applications to Clusters, Biomolecules and Glasses (Cambridge University, Cambridge, 2003).
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
14. B. Delley, J. Chem. Phys. 0021-9606 10.1063/1.458452 92, 508 (1990); B. Delley, J. Chem. Phys. 113, 7756 (2000).
15. B. Kiran, S. Bulusu, H. J. Zhai, S. Yoo, X. C. Zeng, and L. S. Wang, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 10.1073/pnas.0408132102 102, 961 (2005); S. Bulusu, S. Yoo, and X. C. Zeng, J. Chem. Phys. 0021-9606 10.1063/1.1895713 122, 184325 (2005); S. Bulusu, X. Li, L. S. Wang, and X. C. Zeng, Proc. Natl. Acad. Sci. U.S.A. 103, 8326 (2006).
16. C. Moller and M. S. Plesset, Phys. Rev. 0031-899X 10.1103/PhysRev.46.618 46, 618 (1934); M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988); J. B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed. (Gaussian, Pittsburgh, PA, 1996).
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSVIEW 3.0, Gaussian, Inc., Pittsburgh, PA, 2002.
18. R. Ditchfield, Mol. Phys. 0026-8976 10.1080/00268977400100711 27, 789 (1974); K. Wolinski, J. F. Hinton, and P. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
19. J. A. Bohmann, F. Weinhold, T. C. Tarrar, J. Chem. Phys. 107, 1173 (1997); E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold, NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001 (http://www.chem.wisc.edu/ ~nbo5).
20. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560140503 14, 545 (1978); K. Raghavachari, G. W. Trucks, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 157, 479 (1989).
21. D. L. Chen, W. Q. Tian, J. K. Feng, and C. C. Sun, J. Phys. Chem. A 111, 8277 (2007).
22. K. M. Ho, A. A. Shvartsburg, B. Pan, Z. Y. Lu, C. Z. Wang, J. G. Wacker, J. L. Fye, and M. F. Jarrold, Nature (London) 392, 582 (1998); X. L. Zhu, X. C. Zeng, Y. A. Lei, and B. Pan, J. Chem. Phys. 120, 8985 (2004); S. Yoo and X. C. Zeng, J. Chem. Phys. 123, 164303 (2005).
23. A. Tekin and B. Hartke, Phys. Chem. Chem. Phys. 6, 503 (2004).
24. Z. Y. Lu, C. Z. Zhuang, and K. M. Ho, Phys. Rev. B 61, 2329 (2000).
25. S. Bulusu, S. Yoo, and X. C. Zeng, J. Chem. Phys. 122, 164305 (2005).