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基于密度泛函理论的第一性原理计算, 研究了硅烯饱和吸附碱金属元素原子的稳定性、微观几何结构和电子性质, 并与纯硅烯及其饱和氢化结构进行了对比分析. 研究发现复合物SiX(X=Li, Na, K, Rb)的形成能都是负的, 相对于纯硅烯来说可以稳定存在. Bader电荷分析表明, 电荷从碱金属原子转移至硅原子. 从成键方式来看, 硅烯与氢原子形成共价键, 而与碱金属原子之间形成的键主要是离子性成键, 但还存在部分共价关联成分. 能带计算表明, 锂原子饱和吸附在硅烯形成的复合物SiLi是直接带隙的半导体, 带隙大小为0.34 eV. 其他碱金属饱和吸附在硅烯上形成的复合物都表现为金属性.
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[3] Meng L, Wang Y L, Zhang L Z 2013 Nano Lett. 13 685
[4] Fleurence A, Friedlein R, Ozaki T 2012 Phys. Rev. Lett. 108 245501
[5] Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H 2012 Nano Lett. 12 3507
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[15] Osborn T H, Farajian A A, Pupysheva O V, Aga R S, Lew Yan Voon L C 2011 Chem. Phys. Lett. 511 101
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[18] Huang B, Xiang H J, Wei S H 2013 Phys. Rev. Lett. 111 145502
[19] Wang S K, Tian H Y, Yang Y H, Wang J 2014 Chin. Phys. B 23 017203
[20] Zhang C W, Yan S S 2012 J. Phys. Chem. C 116 4163
[21] Sivek J, Sahin H, Partoens B, Peeters F M 2013 Phys. Rev. B 87 085444
[22] Liu Y, Liang P, Shu H B, Cao D, Dong Q M, Wang L 2014 Chin. Phys. B 23 067304
[23] Gao N, Zheng W T, Jiang Q 2012 Phys. Chem. Chem. Phys 14 257
[24] Lin X Q, Ni J 2012 Phys. Rev. B 86 075440
[25] Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423
[26] Ni Z Y, Zhong H X, Jiang X H, Quhe R G, Luo G F, Wang Y Y, Ye M, Yang J B, Shi J J, Lu J 2014 Nanoscale 6 7609
[27] Lei T M, Wu S B, Zhang Y M, Guo H, Chen D L, Zhang Z Y 2014 Acta Phys. Sin. 63 067301 (in Chinese) [雷天民, 吴胜宝, 张玉明, 郭辉, 陈德林, 张志勇 2014 物理学报 63 067301]
[28] Zhang Z H, Zhou T G, Zuo X 2013 Acta Phys. Sin. 62 083102 (in Chinese) [张召富, 周铁戈, 左旭 2013 物理学报 62 083102]
[29] Tang Y N, Yang Z X, Dai X Q 2011 J. Chem. Phys 135 224704
[30] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33] Clotet A, Ricart J M, Rubio J, Illas F 1995 Phys. Rev. B 51 1581
[34] Savchenko A 2009 Science 323 589
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[1] Guzman-Verri G G, Voon L C L Y 2007 Phys. Rev. B 76 075131
[2] Lalmi B, Oughaddou H, Enriquez H 2010 Appl. Phys. Lett. 97 223109
[3] Meng L, Wang Y L, Zhang L Z 2013 Nano Lett. 13 685
[4] Fleurence A, Friedlein R, Ozaki T 2012 Phys. Rev. Lett. 108 245501
[5] Feng B J, Ding Z J, Meng S, Yao Y G, He X Y, Cheng P, Chen L, Wu K H 2012 Nano Lett. 12 3507
[6] Cahangirov S, Topsakal M, Akturk E 2009 Phys. Rev. Lett. 102 236804
[7] Chen L, Wu K H 2013 Acta Phys. Sin. 42 9 (in Chinese) [陈岚, 吴克辉 2013 物理学报 42 9]
[8] Liu C C, Jiang H, Yao Y G 2011 Phys. Rev. B 84 195430
[9] Liu C C, Feng W X, Yao Y G 2011 Phys. Rev. Lett. 107 076802
[10] Rowlands D A, Zhang Y Z 2014 Chin. Phys. B 23 037101
[11] Quhe R G, Fei R X, Liu Q H, Zheng J X, Li H, Xu C Y, Ni Z Y, Wang Y Y, Yu D P, Gao Z X, Lu J ???? Sci. Rep. 2 853
[12] Ni Z Y, Liu Q H, Tang K C, Zheng J X, Zhou J, Qin R, Gao Z X, Yu D P, Lu J 2012 Nano Lett. 12 113
[13] Drummond N D, Zólyomi V, Fal'ko V I 2012 Phys. Rev. B 85 075423
[14] Lew Yan Voon L C, Sandberg E, Aga R S, Farajian A A 2010 Appl. Phys. Lett. 97 163114
[15] Osborn T H, Farajian A A, Pupysheva O V, Aga R S, Lew Yan Voon L C 2011 Chem. Phys. Lett. 511 101
[16] Houssa M, Scalise E, Sankaran K, Pourtois G, Afanas'ev V V, Stesmans A 2011 Appl. Phys. Lett. 98 223107
[17] Ding Y, Wang Y L 2012 Appl. Phys. Lett. 100 083102
[18] Huang B, Xiang H J, Wei S H 2013 Phys. Rev. Lett. 111 145502
[19] Wang S K, Tian H Y, Yang Y H, Wang J 2014 Chin. Phys. B 23 017203
[20] Zhang C W, Yan S S 2012 J. Phys. Chem. C 116 4163
[21] Sivek J, Sahin H, Partoens B, Peeters F M 2013 Phys. Rev. B 87 085444
[22] Liu Y, Liang P, Shu H B, Cao D, Dong Q M, Wang L 2014 Chin. Phys. B 23 067304
[23] Gao N, Zheng W T, Jiang Q 2012 Phys. Chem. Chem. Phys 14 257
[24] Lin X Q, Ni J 2012 Phys. Rev. B 86 075440
[25] Sahin H, Peeters F M 2013 Phys. Rev. B 87 085423
[26] Ni Z Y, Zhong H X, Jiang X H, Quhe R G, Luo G F, Wang Y Y, Ye M, Yang J B, Shi J J, Lu J 2014 Nanoscale 6 7609
[27] Lei T M, Wu S B, Zhang Y M, Guo H, Chen D L, Zhang Z Y 2014 Acta Phys. Sin. 63 067301 (in Chinese) [雷天民, 吴胜宝, 张玉明, 郭辉, 陈德林, 张志勇 2014 物理学报 63 067301]
[28] Zhang Z H, Zhou T G, Zuo X 2013 Acta Phys. Sin. 62 083102 (in Chinese) [张召富, 周铁戈, 左旭 2013 物理学报 62 083102]
[29] Tang Y N, Yang Z X, Dai X Q 2011 J. Chem. Phys 135 224704
[30] Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[31] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[32] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[33] Clotet A, Ricart J M, Rubio J, Illas F 1995 Phys. Rev. B 51 1581
[34] Savchenko A 2009 Science 323 589
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