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First-principles plane wave pseudopotential method based on the density functional theory is used to study the structural stability and electronic properties of ZnO atomic chains. The results show that ZnO molecules can form atomic chains with linear，ladder and double ladder one-dimensional stable structures whereas the zigzag chain is unstable. Our calculations also show that the stable chains exhibit indirect band gap characteristics while the unstable zigzag chain exhibits that of metal-like band gap.
[1] ［1］Ohnishi H，Kondo Y and Takayanagi K 1998 Nature 395 780
[2] ［2］Yanson A I，Bollinger G R，van den Brom H E，Agrait N，van Ruitenbeek J M 1998 Nature 395 783
[3] ［3］Portal D S，Atracho E，Junquera J，Ordejon P，Garcia A，Soler J M 1999 Phys. Rev. Lett. 83 3884
[4] ［4］Portal D S，Atracho E，Junquera J，Garcia A，Soler J M 2001 Surf. Sci. 482 1261
[5] ［5］Hakkinen H，Barnett R N，Landman U 1999 J. Phys. Chem. B 103 8814
[6] ［6］Sen P，Ciraci S，Buldum A，Batra I P 2001 Phys. Rev. B 64 195420
[7] ［7］Geng W T，Kim K S 2003 Phys. Rev. B 67 233403
[8] ［8］Li A Y，Li R Q，Zhu Z Z，Wen Y H 2005 Physica E 30 138
[9] ［9］Li A Y，Lin Q B，Wen Y H，Zhu Z Z 2006 Chin. Phys，Lett. 23 182
[10] ］Shen H X，Cai N L，Wen Y H，Zhu Z Z 2005 Acta Phys. Sin. 54 5362 （in Chinese）［沈汉鑫、蔡娜丽、文玉华、朱梓忠 2005 54 5362］
[11] ］Li R Q，Pan C L，Wen Y H，Zhu Z Z 2009 Acta Phys. Sin. 58 2752 （in Chinese）［李仁全、潘春玲、文玉华、朱梓忠 2009 58 2752］
[12] ］Zhang L X，Huang H C 2007 Appl. Phys. Lett. 90 023115
[13] ］Shen X，Allen P B，Muckerman J T，Davenport J W，Zheng J C 2007 Nano Lett. 7 2267
[14] ］Kresse G，Furtmuller J 1996 Comput. Mater. Sci. 6 15
[15] ］Kresse G，Furtmuller J 1996 Phys. Rev. B 54 11169
[16] ］Perdew J，Wang Y 1992 Phys. Rev. B 46 6671
[17] ］Decremps F，Datchi F，Saitta A M，Polian A，Pascarelli S，Cicco A D，Itie J P，Baudelet F 2003 Phys. Rev. B 68 104101
[18] ］Chen K，Fan G H，Zhang Y 2008 Acta Phys. Sin. 57 1054 （in Chinese）［陈琨、范广涵、章勇 2008 57 1054］
[19] ］Zhang Y，Wen Y H，Zheng J C，Zhu Z Z 2009 Appl. Phys. Lett. 94 113114
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[1] ［1］Ohnishi H，Kondo Y and Takayanagi K 1998 Nature 395 780
[2] ［2］Yanson A I，Bollinger G R，van den Brom H E，Agrait N，van Ruitenbeek J M 1998 Nature 395 783
[3] ［3］Portal D S，Atracho E，Junquera J，Ordejon P，Garcia A，Soler J M 1999 Phys. Rev. Lett. 83 3884
[4] ［4］Portal D S，Atracho E，Junquera J，Garcia A，Soler J M 2001 Surf. Sci. 482 1261
[5] ［5］Hakkinen H，Barnett R N，Landman U 1999 J. Phys. Chem. B 103 8814
[6] ［6］Sen P，Ciraci S，Buldum A，Batra I P 2001 Phys. Rev. B 64 195420
[7] ［7］Geng W T，Kim K S 2003 Phys. Rev. B 67 233403
[8] ［8］Li A Y，Li R Q，Zhu Z Z，Wen Y H 2005 Physica E 30 138
[9] ［9］Li A Y，Lin Q B，Wen Y H，Zhu Z Z 2006 Chin. Phys，Lett. 23 182
[10] ］Shen H X，Cai N L，Wen Y H，Zhu Z Z 2005 Acta Phys. Sin. 54 5362 （in Chinese）［沈汉鑫、蔡娜丽、文玉华、朱梓忠 2005 54 5362］
[11] ］Li R Q，Pan C L，Wen Y H，Zhu Z Z 2009 Acta Phys. Sin. 58 2752 （in Chinese）［李仁全、潘春玲、文玉华、朱梓忠 2009 58 2752］
[12] ］Zhang L X，Huang H C 2007 Appl. Phys. Lett. 90 023115
[13] ］Shen X，Allen P B，Muckerman J T，Davenport J W，Zheng J C 2007 Nano Lett. 7 2267
[14] ］Kresse G，Furtmuller J 1996 Comput. Mater. Sci. 6 15
[15] ］Kresse G，Furtmuller J 1996 Phys. Rev. B 54 11169
[16] ］Perdew J，Wang Y 1992 Phys. Rev. B 46 6671
[17] ］Decremps F，Datchi F，Saitta A M，Polian A，Pascarelli S，Cicco A D，Itie J P，Baudelet F 2003 Phys. Rev. B 68 104101
[18] ］Chen K，Fan G H，Zhang Y 2008 Acta Phys. Sin. 57 1054 （in Chinese）［陈琨、范广涵、章勇 2008 57 1054］
[19] ］Zhang Y，Wen Y H，Zheng J C，Zhu Z Z 2009 Appl. Phys. Lett. 94 113114
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