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By stochastic search and the first-principles calculations, we have carried out a systematic investigation on the structural stabilities and electronic properties of sulfur-modified diamond nanocrystals. Among the possible catenarian, annular and cage-like candidates, we determine the stable structures as a function of hydrogen/sulfur chemical potentials according to the phase diagrams. In addition, we also study the electronic properties of sulfur-modified nanocrystals, including the gap modulation and charge distributions.
[1] Dahl J E, Liu S G Carlson R M K 2003 Science 299 96
[2] Landt L, Klunder K, Dahl J E, Carlson R M K, Moller T, Bostedt C 2009 Phys. Rev. Lett. 103 047402
[3] Pan F, Guo Y, Cheng F F, Fa T, Yao S D 2011 Chin. Phys. B 20 127501
[4] Gu S S, Hu X J, Huang K 2013 Acta. Phys. Sin. 62 118101 (in Chinese) [顾珊珊, 胡晓军, 黄凯 2013 62 118101]
[5] Kern G, Hafner J 1997 Phys. Rev. B 56 7
[6] Larsson K, Lunell S 1997 J. Phys. Chem. A 101 76
[7] Sque S J, Jones R 2006 Phys. Rev. B 73 085313
[8] Petrini D, Larsson K 2007 J. Phys. Chem. C 111 2
[9] Hadenfeldt S, Benndorf C 1998 Surf. Sci. 402 227
[10] Lu H, Yang X B, Zhao Y J, Xu H 2012 Phys. Rev. B 86 085440
[11] Drummond N D 2007 Nat. Nanotechnol. 2 462
[12] Landt L, Kielich W, Wolter D, Staiger M, Ehresmann A, Moller T, Bostedt C 2009 Phys. Rev. B 80 205323
[13] Jiang X, Zhao J J, Zhuang C Q, Wen B, Jiang X 2010 Diamond. Relat. Mater. 19 21
[14] Willey T M, Bostedt C, Buuren T van, Dahl J E, Liu S G, Carlson R M K, Meulenberg R M, Nelson E J, Terminello L J 2006 Phys. Rev. B 74 205432
[15] Willey T M, Bostedt C, Buuren T van, Dahl J E, Liu S G, Carlson R M K, Terminello L J, Moller T 2005 Phys. Rev. Lett. 95 113401
[16] Areshkin D A, Shenderova O A, Adiga S P, Brener D W 2004 Diamond. Relat. Mater. 13 1826
[17] Landt L, Staiger M, Wolter D, Klunder K, Zimmermann P, Willey T M, Buuren van T, Brehmer D, Schreiner P R, Tkachenko B a, Fokin A a, Moller T, Bostedt C 2010 J. Chem. Phys. 132 024710
[18] Chan T L, Ciobanu C V, Chuang F C, Lu N, Wang C Z, Ho K M 2006 Nano. Lett. 6 277
[19] Lu N, Ciobanu C V, Chan T L, Chuang F C, Wang C Z, Ho K M 2007 J. Phys. Chem. C 111 7933
[20] Xu H, Yang X Y, Guo C S, Zhang R Q 2009 Appl. Phys. Lett. 95 253106
[21] Yang X B, Zhao Y J, Xu H, Yakobson B I 2011 Phys. Rev. B 83 205314
[22] Voros M, Demjen T, Szilvasi T, Gali A 2012 Phys. Rev. Lett. 108 267401
[23] Kresse G, Furthmuller J 1999 Phys. Rev. B 59 3
[24] Kresse G, Hafner J 1993 Phys. Rev. B 48 17
[25] Wang F, Landau D P 2001 Phys. Rev. Lett. 86 2050
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[1] Dahl J E, Liu S G Carlson R M K 2003 Science 299 96
[2] Landt L, Klunder K, Dahl J E, Carlson R M K, Moller T, Bostedt C 2009 Phys. Rev. Lett. 103 047402
[3] Pan F, Guo Y, Cheng F F, Fa T, Yao S D 2011 Chin. Phys. B 20 127501
[4] Gu S S, Hu X J, Huang K 2013 Acta. Phys. Sin. 62 118101 (in Chinese) [顾珊珊, 胡晓军, 黄凯 2013 62 118101]
[5] Kern G, Hafner J 1997 Phys. Rev. B 56 7
[6] Larsson K, Lunell S 1997 J. Phys. Chem. A 101 76
[7] Sque S J, Jones R 2006 Phys. Rev. B 73 085313
[8] Petrini D, Larsson K 2007 J. Phys. Chem. C 111 2
[9] Hadenfeldt S, Benndorf C 1998 Surf. Sci. 402 227
[10] Lu H, Yang X B, Zhao Y J, Xu H 2012 Phys. Rev. B 86 085440
[11] Drummond N D 2007 Nat. Nanotechnol. 2 462
[12] Landt L, Kielich W, Wolter D, Staiger M, Ehresmann A, Moller T, Bostedt C 2009 Phys. Rev. B 80 205323
[13] Jiang X, Zhao J J, Zhuang C Q, Wen B, Jiang X 2010 Diamond. Relat. Mater. 19 21
[14] Willey T M, Bostedt C, Buuren T van, Dahl J E, Liu S G, Carlson R M K, Meulenberg R M, Nelson E J, Terminello L J 2006 Phys. Rev. B 74 205432
[15] Willey T M, Bostedt C, Buuren T van, Dahl J E, Liu S G, Carlson R M K, Terminello L J, Moller T 2005 Phys. Rev. Lett. 95 113401
[16] Areshkin D A, Shenderova O A, Adiga S P, Brener D W 2004 Diamond. Relat. Mater. 13 1826
[17] Landt L, Staiger M, Wolter D, Klunder K, Zimmermann P, Willey T M, Buuren van T, Brehmer D, Schreiner P R, Tkachenko B a, Fokin A a, Moller T, Bostedt C 2010 J. Chem. Phys. 132 024710
[18] Chan T L, Ciobanu C V, Chuang F C, Lu N, Wang C Z, Ho K M 2006 Nano. Lett. 6 277
[19] Lu N, Ciobanu C V, Chan T L, Chuang F C, Wang C Z, Ho K M 2007 J. Phys. Chem. C 111 7933
[20] Xu H, Yang X Y, Guo C S, Zhang R Q 2009 Appl. Phys. Lett. 95 253106
[21] Yang X B, Zhao Y J, Xu H, Yakobson B I 2011 Phys. Rev. B 83 205314
[22] Voros M, Demjen T, Szilvasi T, Gali A 2012 Phys. Rev. Lett. 108 267401
[23] Kresse G, Furthmuller J 1999 Phys. Rev. B 59 3
[24] Kresse G, Hafner J 1993 Phys. Rev. B 48 17
[25] Wang F, Landau D P 2001 Phys. Rev. Lett. 86 2050
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