Adsorption geometries and vibrational modes of C2H2 on the Si(001) surface

被引：99
作者：
Morikawa, Y [1 ]
机构：
[1] Natl Inst Adv Interdisciplinary Res, Joint Res Ctr Atom Technol, 1-1-4 Higashi, Tsukuba, Ibaraki 3058562, Japan
[2] Japan Adv Inst Sci & Technol, Sch Mat Sci, Tatsunokuchi, Ishikawa 9231292, Japan
来源：
PHYSICAL REVIEW B | 2001年 / 63卷 / 03期
关键词：
D O I：
10.1103/PhysRevB.63.033405
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Adsorption geometries and vibrational modes of C2H2 on the Si(001) surface are studied by means of density-functional theory within the generalized gradient approximation. By comparing theoretically calculated high-resolution electron-energy-loss spectra with experimentally reported spectra, it is clearly shown that at least two energetically most stable adsorption states coexist.
引用
收藏
页数：4
相关论文
共 37 条
[21]   ADSORBATE-SUBSTRATE AND ADSORBATE-ADSORBATE INTERACTIONS OF NA AND K ADLAYERS ON AL(111) [J].
NEUGEBAUER, J ;
SCHEFFLER, M .
PHYSICAL REVIEW B, 1992, 46 (24) :16067-16080
[22]   THE ADSORPTION AND THERMAL-DECOMPOSITION OF ACETYLENE ON SI(100) AND VICINAL SI(100)9-DEGREES [J].
NISHIJIMA, M ;
YOSHINOBU, J ;
TSUDA, H ;
ONCHI, M .
SURFACE SCIENCE, 1987, 192 (2-3) :383-397
[23]  
Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865
[24]   Theoretical study of the adsorption of acetylene on the Si(001) surface [J].
Sorescu, DC ;
Jordan, KD .
JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (34) :8259-8267
[25]   ADSORPTION AND DECOMPOSITION OF ACETYLENE ON SI(100)-(2X1) [J].
TAYLOR, PA ;
WALLACE, RM ;
CHENG, CC ;
WEINBERG, WH ;
DRESSER, MJ ;
CHOYKE, WJ ;
YATES, JT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (17) :6754-6760
[26]   Local adsorption geometry of acetylene on Si(100)(2x1) [J].
Terborg, R ;
Baumgärtel, P ;
Lindsay, R ;
Schaff, O ;
Giessel, T ;
Hoeft, JT ;
Polcik, M ;
Toomes, RL ;
Kulkarni, S ;
Bradshaw, AM ;
Woodruff, DP .
PHYSICAL REVIEW B, 2000, 61 (24) :16697-16703
[27]   EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].
TROULLIER, N ;
MARTINS, JL .
PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006
[28]   Theoretical studies of atomic vibrations on the Si(001)(2x1) surface [J].
Tutuncu, HM ;
Jenkins, SJ ;
Srivastava, GP .
PHYSICAL REVIEW B, 1997, 56 (08) :4656-4664
[29]   SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].
VANDERBILT, D .
PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895
[30]   Coadsorption of hydrogen with ethylene and acetylene on Si(100)-(2x1) [J].
Widdra, W ;
Huang, C ;
Yi, SI ;
Weinberg, WH .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (13) :5605-5617
1234