分别采用Tersoff势与S-W势对不同温度下Si(100)面重构情况进行分子动力学模拟,找出了这两种势函数下发生重构的温度范围,进而采用S-W势对几种典型情况进行模拟研究.结果发现,二聚体形成前后的温度、内能会出现明显变化,高温时重构速度快但效果较差且不稳定,会形成吸附单体.原子间距为0.33nm左右是二聚体形成的关键距离.
参考文献
| [1] | Fu C C;Weissmann M;Saul A .[J].Applied Surface Science,2001,481:97-104. |
| [2] | Brocks G;Kelly P J .[J].Physical Review Letters,1996,76:2362-2365. |
| [3] | Lee G D;Wang C Z;Lu Z Y et al.[J].Surface Science,1999,426:L427-L432. |
| [4] | Miotto R.;Ferraz AC.;Srivastava GP. .Comparative study of the adsorption of C2H4 on the Si(001) and Ge(001) surfaces[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2002(0):12-17. |
| [5] | Mete E;Shaltaf R;Ellialtioglu S .DFT study of Rb/Si(100)-2 x 1 system[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2005(2/3):119-125. |
| [6] | Tabata T;Aruga T;Murata Y .[J].Surface Science,1987,179:L63-L67. |
| [7] | Mnnz A W;Ziegler C;Gopel W .[J].Physical Review Letters,1995,74:2244-2247. |
| [8] | Lbullock E;Gunnella L;Pauhey T .[J].Physical Review Letters,1995,74:2756-2759. |
| [9] | Shkrebtii A .[J].Physical Review B:Condensed Matter,1995,51:11201-11204. |
| [10] | Wolkow R A .[J].Physical Review Letters,1992,68:2636-2639. |
| [11] | Kubota M;Murata Y .[J].Physical Review B:Condensed Matter,1994,49:4810-4814. |
| [12] | Hata K.;Shigekawa H.;Yasuda S. .Reinterpretation of the scanning tunneling microscopy images of Si(100)-(2 x 1) dimers[J].Physical Review.B.Condensed Matter,1999(11):8164-8170. |
| [13] | Takashi Y;Tunio T .[J].Physical Review B:Condensed Matter,2000,61:R5078-R5081. |
| [14] | 郏正明,杨根庆,程兆年,柳襄怀,邹世昌.Si（001）表面层及近表面层原子行为的分子动力学模拟研究[J].物理学报,1994(04):609-615. |
| [15] | 郏正明,杨根庆,程兆年,柳襄怀,邹世昌.TABLE OF CONTENTS and ABSTRACTS reprinted from ACTA PHYSICA SINICA, Vol.43, No.2(1994)(in Chinese)[J].ACTA PHYSICA SINICA,1994(11):870. |
| [16] | 周立新;沈学英 .[J].真空科学与技术,1997,17(01):19-25. |
| [17] | 满振勇,冯锡淇.C20与Si（100）-（2×1）重构表面相互作用的计算机模拟研究[J].计算物理,2000(01):65-70. |
| [18] | 黄燕,朱晓焱.硅表面双聚体空位附近原子沉积的理论研究[J].苏州大学学报(自然科学版),2003(04):62-67. |
| [19] | 梁志均,黄臻成,王莉,邵元智,何振辉.碳团簇与硅单晶表面重构的蒙特卡罗模拟探索[J].中山大学学报(自然科学版),2004(z1):26-32. |
| [20] | 于威,滕晓云,李晓苇,张连水,付广生.C与Si重构表面碰撞过程的分子动力学模拟[J].光电子·激光,2001(06):578-581. |
| [21] | 舒大军 .表面动力学性质的计算和理论研究[D].中国科学院固体物理研究所,2001. |
| [22] | Tersoff J .[J].Physical Review Letters,1988,61:2879-2882. |
| [23] | Tersoff J .[J].Physical Review B:Condensed Matter,1989,39:5566-5568. |
| [24] | Stillinger F H;Weber T A .[J].Physical Review B:Condensed Matter,1985,31:5262-5271. |
| [25] | 吴兴惠;项金钟.现代材料计算与设计教程[M].北京:电子工业出版社,2002:54-55. |
| [26] | Balamane H;Halicioglu T;Tiller W A .[J].Physical Review B:Condensed Matter,1992,46:2250-2279. |
| [27] | Cook S J;Clancy P .[J].Physical Review B:Condensed Matter,1993,47:7686-7699. |
| [28] | Dabrowski J;Müssig H J.Silicon Surface and Formation of Interfaces[M].北京:兴界图书出版公司北京公司,1999:206-236. |
| [29] | 陈舜麟.计算材料科学[M].北京:化学工业出版社,2005:136-139. |
| [30] | Goldwin L;Skinnera J;Pettifor D G .[J].EUROPHYSICS LETTERS,1989,9:701-706. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%