采用非相对论第一原理分子轨道DV-Xα模型簇方法,计算了Ag纳米粒子自由表面与Ag-Ni半共格界面的电子结构,并从键重叠聚居数Q(AB),层内与层间原子的部分键合强度(PBO)以及界面原子的总键合强度(TBO)几个方面,对Ag的(111),(100)与(110)自由表面和Ag-Ni半共格界面的价键结构进行了比较,进而对其熔化特性进行了分析.初步揭示了自由表面“预熔化”与共格界面“过热”的电子机制,并从电子层次上考察了(111),(100)和(110)表面与界面的预熔化与过热程度及其熔化方式.
参考文献
[1] | Lindemann F A. Z Phys, 1910; 11:609 |
[2] | Born M. J Chem Phys, 1939; 7:591 |
[3] | Tallon J L. Nature, 1989; 342:658 |
[4] | Fecht H J, Johnson W L. Nature, 1989; 334:50 |
[5] | Okamoto P R, Lam N Q, Rchn L E. Solid State Phys, 1999; 52:1 |
[6] | Lu K, Li Y. Phys Rev Lett, 1998; 80:4474 |
[7] | Jin Z H, Gumbsch P, Lu K, Ma E. Phys Rev Lett, 2001; 87:055703 |
[8] | Kofman R, Cheyssac P, Aouaj A L, Lereah Y, Deutscher G, Ben-David T, Penisson J M, Bourret A. Surf Sci, 1994; 303:231 |
[9] | Bilalbegovi G. Phys Rev, 1997; 55B: 16450 |
[10] | Pluis B, Denier van der Gon A W, Frenken J W M, van der Veen J F. Phys Rev Lett, 1987; 59:2678 |
[11] | Sheng H W, Ren G, Peng L M, Hu Z Q, Lu K. Philos Mag Lett, 1996; 73:179 |
[12] | Sheng H W, Ren G, Peng L M, Hu Z Q, Lu K. J Mater Res, 1997; 12:119 |
[13] | Conchmann P R, Jesser W A. Nature, 1977; 269:481 |
[14] | Schmidt M, Kusche R, von Issendorff B, Haberland H. Nature, 1998: 393:238 |
[15] | Schmidt M, Kusche R, Kronmueller W, von Issendorff B, Haberland H. Phys Rev Lett, 1997; 79:99 |
[16] | Daeges J, Gleiter H, Perepezko J H. Phys Lett, 1986, 119A: 79 |
[17] | Zhong J, Zhang L H, Jin Z H, Sui M L, Lu K. Acta Mater, 2001; 49:2897 |
[18] | Ellis D E, Painter G S. Phys Rev, 1970; 2B: 2887 |
[19] | Rosen A, Ellis D E, Adachi H, Averill F W. J Chen Phys, 1976; 65:2639 |
[20] | Adachi H, Tsukada M, Satoko C. J Phys Soc Jpn, 1978; 45:875 |
[21] | Tanaka I, Mizuno M, Nakajyo S, Adachi H. Acta Mater, 1998; 46:6511 |
[22] | Mulliken R S. J Chem Phys, 1955; 23:1833 |
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