STRUCTURAL, ELECTRONIC, AND VIBRATIONAL PROPERTIES OF DIAMOND(100), DIAMOND(111), AND DIAMOND(110) SURFACES FROM AB-INITIO CALCULATIONS

被引:82
作者
ALFONSO, DR
DRABOLD, DA
ULLOA, SE
机构
[1] OHIO UNIV,CONDENSED MATTER & SURFACE SCI PROGRAM,ATHENS,OH 45701
[2] OHIO UNIV,DEPT PHYS & ASTRON,ATHENS,OH 45701
[3] OHIO UNIV,CONDENSED MATTER & SURFACE SCI PROGRAM,ATHENS,OH 45701
来源
PHYSICAL REVIEW B | 1995年 / 51卷 / 20期
关键词
D O I
10.1103/PhysRevB.51.14669
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using a first-principles technique, we calculate the structural, electronic, and vibrational properties of the (100), (111), and (110) surfaces of diamond. Stable (2×1) and Pandey chain reconstruction were found for the bare (100) and (111) surfaces, respectively. The surface zigzag chain of the (110) face is buckled and accompanied by a small charge transfer between the surface atoms. Hydrogen adsorption on these surfaces is energetically favorable. The electronic structures of the unhydrogenated surfaces show gap states which disappear upon termination of the surfaces with H atoms. Simulated scanning tunneling microscopy images are also presented. Vibrational modes involving excitations of the surface dimers and chains were identified for the clean surfaces, while phonon modes associated with H stretching and H bending motions wer found for the hydrogenated surfaces. © 1995 The American Physical Society.
引用
收藏
页码:14669 / 14685
页数:17
相关论文
共 60 条
[41]  
MONKHORST HJ, 1977, PHYS REV B, V13, DOI UNSP 125188
[42]   NEW DIMERIZED-CHAIN MODEL FOR THE RECONSTRUCTION OF THE DIAMOND (111)-(2X1) SURFACE [J].
PANDEY, KC .
PHYSICAL REVIEW B, 1982, 25 (06) :4338-4341
[43]  
PATE BB, 1986, SURF SCI, V83, P161
[44]   TRANSFORMATION OF THE DIAMOND (110) SURFACE [J].
PEPPER, SV .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1982, 20 (02) :213-216
[46]   SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].
PERDEW, JP ;
ZUNGER, A .
PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079
[47]   MOLECULAR-DYNAMICS DETERMINATION OF ELECTRONIC AND VIBRATIONAL-SPECTRA, AND EQUILIBRIUM STRUCTURES OF SMALL SI CLUSTERS [J].
SANKEY, OF ;
NIKLEWSKI, DJ ;
DRABOLD, DA ;
DOW, JD .
PHYSICAL REVIEW B, 1990, 41 (18) :12750-12759
[48]   ABINITIO MULTICENTER TIGHT-BINDING MODEL FOR MOLECULAR-DYNAMICS SIMULATIONS AND OTHER APPLICATIONS IN COVALENT SYSTEMS [J].
SANKEY, OF ;
NIKLEWSKI, DJ .
PHYSICAL REVIEW B, 1989, 40 (06) :3979-3995
[49]   RELAXATION OF THE CLEAN AND H-COVERED C(111) AND THE CLEAN SI(111)-1X1 SURFACES [J].
STUMPF, R ;
MARCUS, PM .
PHYSICAL REVIEW B, 1993, 47 (23) :16016-16019
[50]   INVESTIGATION OF THE GROWTH-MECHANISM OF DIAMOND(111) FACETS USING HIGH-RESOLUTION ELECTRON-ENERGY LOSS SPECTROSCOPY [J].
SUN, BW ;
ZHANG, XP ;
ZHANG, QZ ;
LIN, ZD .
APPLIED PHYSICS LETTERS, 1993, 62 (01) :31-33