Highly stable and symmetric boron caged B@ Co12 @ B80 core-shell cluster

Applied Physics Letters

Volumn 94, Issue 13, 2009, Pages

  Wang, Jian Tao ^a   Chen, Changfeng ^b   Wang, E G ^a   Wang, Ding Sheng ^a   Mizuseki, H ^c   Kawazoe, Y ^c  

^a INSTITUTE OF PHYSICS   (China)

^b UNIVERSITY OF NEVADA   (United States)

^c TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO CALCULATIONS; CLOSED SHELLS; CORE SHELLS; CORE-SHELL CLUSTERS; ENERGY GAINS; HIGH STABILITIES; ICOSAHEDRAL SYMMETRIES; MAGIC CLUSTERS;

BORON; BORON COMPOUNDS; COBALT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FULLERENES; SHELLS (STRUCTURES);

COBALT COMPOUNDS;

EID: 64149091912     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3111444     Document Type: Article

References (27)

1. N. Gonzalez Szwacki, A. Sadrzadeh, and B. I. Yakobson, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.98.166804 98, 166804 (2007).
2. D. L. V. K. Prasad and E. D. Jemmis, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.100.165504 100, 165504 (2008).
3. X. B. Yang, Y. Ding, and J. Ni, Phys. Rev. B 77, 041402 (R) (2008).
4. Q. B. Yan, Q. R. Zheng, and G. Su, Phys. Rev. B 0163-1829 10.1103/PhysRevB.77.224106 77, 224106 (2008).
5. 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).
6. A. N. Alexandrova, A. I. Boldyrev, H. J. Zhai, and L. S. Wang, J. Phys. Chem. A 1089-5639 10.1021/jp037341u 108, 3509 (2004).
7. H. J. Zhai, B. Kiran, J. Li, and L. S. Wang, Nature Mater. 1476-1122 10.1038/nmat1012 2, 827 (2003).
8. H. J. Zhai, L. S. Wang, A. N. Alexandrova, and A. I. Boldyrev, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200351874 42, 6004 (2003).
9. J. Ma, Z. Li, K. Fan, and M. Zhou, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(03)00484-6 372, 708 (2003).
10. I. Boustani, A. Rubio, and J. A. Alonso, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)00767-8 311, 21 (1999).
11. I. Boustani, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55.16426 55, 16426 (1997).
12. A. Ricca and C. W. Bauschlicher, J. Chem. Phys. 0021-9606 10.1063/1.473095 106, 2317 (1997).
13. J. Niu, B. K. Rao, and P. Jena, J. Chem. Phys. 0021-9606 10.1063/1.474360 107, 132 (1997).
14. P. A. Hintz, S. A. Ruatta, and S. L. Anderson, J. Chem. Phys. 0021-9606 10.1063/1.458571 92, 292 (1990).
15. L. Hanley and S. L. Anderson, J. Phys. Chem. 0022-3654 10.1021/j100304a007 91, 5161 (1987).
16. M. Deshpande, D. G. Kanhere, and R. Pandey, Phys. Rev. A 1050-2947 10.1103/PhysRevA.71.063202 71, 063202 (2005).
17. X. Liu, G. F. Zhao, L. J. Guo, Q. Jing, and Y. H. Luo, Phys. Rev. A 1050-2947 10.1103/PhysRevA.75.063201 75, 063201 (2007).
18. Z. Yang and S. J. Xiong, J. Chem. Phys. 0021-9606 10.1063/1.2913172 128, 184310 (2008).
19. C. E. Housecroft, Coord. Chem. Rev. 143, 297 (1995). 0010-8545
20. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
21. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994); G. Kresse and J. Joubert, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
22. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
23. n0 (X=Fe, Co, Ni).
24. 80.
25. M. J. Moses, J. C. Fettinger, and B. W. Eichhorn, Science 0036-8075 10.1126/science.1082342 300, 778 (2003).
26. T. Baruah, R. R. Zope, S. L. Richardson, and M. R. Pederson, Phys. Rev. B 68, 241404 (2003).
27. DMol3 is a density functional theory program distributed by Accelrys, Inc. B. Delley, J. Chem. Phys. 0021-9606 10.1063/1.458452 92, 508 (1990). The Mulliken atomic charge is calculated with the PBE functional and DND basis sets.