Finding stable α-quartz (0001) surface structures via simulations

被引：45
作者：
Chen, Yun-Wen
Cao, Chao
Cheng, Hai-Ping [1 ]
机构：
[1] Univ Florida, Dept Phys, Gainesville, FL 32611 USA
来源：
APPLIED PHYSICS LETTERS | 2008年 / 93卷 / 18期
基金：
美国国家科学基金会;
关键词：
density functional theory; molecular dynamics method; quartz; surface reconstruction;
D O I：
10.1063/1.3021398
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Reconstruction of alpha-quartz (0001) surfaces is studied using combined classical molecular dynamics and density functional theory. Five reconstruction patterns are identified, including three (2x1) patterns and two (1x1) patterns. The energetically most stable surface structure is found to be a (2x1) reconstruction pattern, and several patterns can coexist in a large-scale surface. A combination of structures can explain the experimentally observed (2x2) diffraction pattern.
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页数：3
相关论文
共 23 条
[1]   A LEED STUDY OF THE (0001) ALPHA-QUARTZ SURFACE RECONSTRUCTION [J].
BART, F ;
GAUTIER, M .
SURFACE SCIENCE, 1994, 311 (1-2) :L671-L676
[2]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[3]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[4]   Modeling the surface structure and stability of α-quartz [J].
de Leeuw, NH ;
Higgins, FM ;
Parker, SC .
JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (08) :1270-1277
[5]   ON THE APPLICATION OF MEAN-FIELD AND LANDAU THEORY TO DISPLACIVE PHASE-TRANSITIONS [J].
DOVE, MT ;
GIDDY, AP ;
HEINE, V .
FERROELECTRICS, 1992, 136 (1-4) :33-49
[6]   A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces [J].
Du, ZM ;
de Leeuw, NH .
SURFACE SCIENCE, 2004, 554 (2-3) :193-210
[7]  
FRONDEL C, 1945, AM MINERAL, V30, P447
[8]  
Iler R.K., 1979, The chemistry of silica
[9]   LEED STUDY OF QUARTZ CRYSTALS [J].
JANOSSY, I ;
MENYHARD, M .
SURFACE SCIENCE, 1971, 25 (03) :647-&
[10]   Morphological instabilities during growth of a rough interface: AFM observations of cobbles on the (0001) face of synthetic quartz crystals [J].
Kawasaki, M ;
Onuma, K ;
Sunagawa, I .
JOURNAL OF CRYSTAL GROWTH, 2003, 258 (1-2) :188-196
123