Unexpected reconstruction of the α -boron (111) surface

Physical Review Letters

Volumn 113, Issue 17, 2014, Pages

  Zhou, Xiang Feng ^a,b   Oganov, Artem R ^b,c,d   Shao, Xi ^a   Zhu, Qiang ^b   Wang, Hui Tian ^a,e  

^a NANKAI UNIVERSITY   (China)

^b STONY BROOK UNIVERSITY   (United States)

^c MOSCOW INSTITUTE OF PHYSICS AND TECHNOLOGY   (Russian Federation)

^d NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

^e NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER;

AB INITIO; B12 ICOSAHEDRA; ELECTRON COUNTING; EVOLUTIONARY STRUCTURE PREDICTIONS; INTERSTITIAL ATOMS; INTERSTITIAL BORON; LOWER ENERGIES; METAL-SEMICONDUCTOR TRANSITIONS;

SURFACE RECONSTRUCTION;

EID: 84908133404     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.113.176101     Document Type: Article

References (47)

1. B. Albert and H. Hillebrecht, Angew. Chem., Int. Ed. 48, 8640 (2009). ACIEF5 1433-7851 10.1002/anie.200903246
2. M. Fujimori, T. Nakata, T. Nakayama, E. Nishibori, K. Kimura, M. Takata, and M. Sakata, Phys. Rev. Lett. 82, 4452 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.4452
3. J. He, E. Wu, H. Wang, R. Liu, and Y.J. Tian, Phys. Rev. Lett. 94, 015504 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett.94.015504
4. A.R. Oganov, J.H. Chen, C. Gatti, Y.Z. Ma, Y.M. Ma, C.W. Glass, Z.X. Liu, T. Yu, O.O. Kurakevych, and V.L. Solozhenko, Nature (London) 457, 863 (2009). NATUAS 0028-0836 10.1038/nature07736
5. M.I. Eremets, V.V. Struzhkin, H.-k. Mao, and R.J. Hemley, Science 293, 272 (2001). SCIEAS 0036-8075 10.1126/science.1062286
6. H.J. Zhai, B. Kiran, J. Li, and L.S. Wang, Nat. Mater. 2, 827 (2003). NMAACR 1476-1122 10.1038/nmat1012
7. F. Liu, C. Shen, Z. Su, X. Ding, S. Deng, J. Chen, N. Xu, and H. Gao, J. Mater. Chem. 20, 2197 (2010). JMACEP 0959-9428 10.1039/b919260c
8. C.J. Otten, O.R. Lourie, M.F. Yu, J.M. Cowley, M.J. Dyer, R.S. Ruoff, and W.E. Buhro, J. Am. Chem. Soc. 124, 4564 (2002). JACSAT 0002-7863 10.1021/ja017817s
9. Y. Sato, M. Terauchi, K. Kirihara, T. Sasaki, K. Kawaguchi, N. Koshizaki, and K. Kimura, J. Phys. Conf. Ser. 176, 012029 (2009). JPCSDZ 1742-6596 10.1088/1742-6596/176/1/012029
10. N. Gonzalez Szwacki, A. Sadrzadeh, and B.I. Yakobson, Phys. Rev. Lett. 98, 166804 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.98.166804
11. D.L.V.K. Prasad and E.D. Jemmis, Phys. Rev. Lett. 100, 165504 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.165504
12. S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecker, Phys. Rev. Lett. 106, 225502 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106.225502
13. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, M.I. Katsnelson, I.V. Grigorieva, S.V. Dubonos, and A.A. Firsov, Nature (London) 438, 197 (2005). NATUAS 0028-0836 10.1038/nature04233
14. A.K. Geim, Science 324, 1530 (2009). SCIEAS 0036-8075 10.1126/science.1158877
15. I. Boustani, Surf. Sci. 370, 355 (1997). SUSCAS 0039-6028 10.1016/S0039-6028(96)00969-7
16. I. Boustani, Phys. Rev. B 55, 16426 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.55.16426
17. H. Tang and S. Ismail-Beigi, Phys. Rev. Lett. 99, 115501 (2007). PRLTAO 0031-9007 10.1103/PhysRevLett.99.115501
18. A. Sebetci, E. Mete, and I. Boustani, J. Phys. Chem. Solids 69, 2004 (2008). JPCSAW 0022-3697 10.1016/j.jpcs.2008.02.014
19. H. Tang and S. Ismail-Beigi, Phys. Rev. B 80, 134113 (2009); PRBMDO 1098-0121 10.1103/PhysRevB.80.134113
20. H. Tang and S. Ismail-Beigi Phys. Rev. B 82, 115412 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.82.115412
21. S. Saxena and T.A. Tyson, Phys. Rev. Lett. 104, 245502 (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.245502
22. E.S. Penev, S. Bhowmick, A. Sadrzadeh, and B.I. Yakobson, Nano Lett. 12, 2441 (2012). NALEFD 1530-6984 10.1021/nl3004754
23. X. Wu, J. Dai, Y. Zhao, Z. Zhuo, J. Yang, and X.C. Zeng, ACS Nano 6, 7443 (2012). ANCAC3 1936-0851 10.1021/nn302696v
24. X.F. Zhou, X. Dong, A.R. Oganov, Q. Zhu, Y. Tian, and H.T. Wang, Phys. Rev. Lett. 112, 085502 (2014). PRLTAO 0031-9007 10.1103/PhysRevLett.112.085502
25. W. Hayami and S. Otani, J. Phys. Chem. C 111, 10394 (2007). JPCCCK 1932-7447 10.1021/jp072594z
26. W. Hayami and S. Otani, J. Phys. Chem. C 111, 688 (2007). JPCCCK 1932-7447 10.1021/jp065680s
27. M. Amsler, S. Botti, M.A.L. Marques, and S. Goedecker, Phys. Rev. Lett. 111, 136101 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.111.136101
28. C.B. Duke, Chem. Rev. 96, 1237 (1996). CHREAY 0009-2665 10.1021/cr950212s
29. B.F. Decker and J.S. Kasper, Acta Crystallogr. 12, 503 (1959). ACCRA9 0365-110X 10.1107/S0365110X59001529
30. A.R. Oganov and C.W. Glass, J. Chem. Phys. 124, 244704 (2006). JCPSA6 0021-9606 10.1063/1.2210932
31. C.W. Glass, A.R. Oganov, and N. Hansen, Comput. Phys. Commun. 175, 713 (2006). CPHCBZ 0010-4655 10.1016/j.cpc.2006.07.020
32. Q. Zhu, L. Li, A.R. Oganov, and P.B. Allen, Phys. Rev. B 87, 195317 (2013). PRBMDO 1098-0121 10.1103/PhysRevB.87.195317
33. X.F. Zhou, A.R. Oganov, X. Dong, L. Zhang, Y. Tian, and H.T. Wang, Phys. Rev. B 84, 054543 (2011). PRBMDO 1098-0121 10.1103/PhysRevB.84.054543
34. X.F. Zhou, A.R. Oganov, G.R. Qian, and Q. Zhu, Phys. Rev. Lett. 109, 245503 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.109.245503
35. C.H. Hu, A.R. Oganov, Q. Zhu, G.R. Qian, G. Frapper, A.O. Lyakhov, and H.Y. Zhou, Phys. Rev. Lett. 110, 165504 (2013). PRLTAO 0031-9007 10.1103/PhysRevLett.110.165504
36. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994). PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
37. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996); PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
38. G. Kresse and J. Furthmüller Comput. Mater. Sci. 6, 15 (1996). CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
39. J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
40. J. Heyd, G.E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). JCPSA6 0021-9606 10.1063/1.1564060
41. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevLett.113.176101, which includes Refs. [40-41], an additional electronic property, and detailed structural parameters of related reconstructions.
42. J. Tersoff and D.R. Hamann, Phys. Rev. B 31, 805 (1985). PRBMDO 0163-1829 10.1103/PhysRevB.31.805
43. D.E.P. Vanpoucke and G. Brocks, Phys. Rev. B 77, 241308(R) (2008). PRBMDO 1098-0121 10.1103/PhysRevB.77.241308
44. K. Wade, Adv. Inorg. Chem. Radiochem. 18, 1 (1976). AICRAH 0065-2792 10.1016/S0065-2792(08)60027-8
45. E.D. Jemmis, M.M. Balakrishnarajan, and P.D. Pancharatna, J. Am. Chem. Soc. 123, 4313 (2001). JACSAT 0002-7863 10.1021/ja003233z
46. M.D. Pashley, Phys. Rev. B 40, 10481 (1989). PRBMDO 0163-1829 10.1103/PhysRevB.40.10481
47. W. Tang, E. Sanville, and G. Henkelman, J. Phys. Condens. Matter 21, 084204 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/8/084204