Uracil adsorbed on Si(001): Structure and energetics

被引：24
|
作者：
Seino, K [1 ]
Schmidt, WG [1 ]
Preuss, M [1 ]
Bechstedt, F [1 ]
机构：
[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 21期
关键词：
D O I：
10.1021/jp0342531
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of uracil on the Si(001) surface has been investigated by density-functional theory calculations using a plane-wave basis in conjunction with ultrasoft pseudopotentials. A large number of possible interface structures are studied. Electrostatic effects and the keto-enol tautomerism play an important role for the surface reaction. There exists a pronounced tendency for molecular fragmentation, leading to the dissociation of hydrogen from the molecules and possibly to oxygen insertion into Si dimers.
引用
收藏
页码：5031 / 5035
页数：5
相关论文
共 50 条
  • [31] Slab Thickness Effects for the Clean and Adsorbed Ge(001) Surface with Comparison to Si(001)
    Shah, G. Ali
    Radny, Marian W.
    Smith, Phillip V.
    Schofield, Steven R.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (11): : 6615 - 6622
  • [32] The influence of adsorbed bismuth on the electron states of the Si(001) surface
    Pyatnitsky, MY
    Koval, IF
    Melnik, PV
    Nakhodkin, NG
    Afanasieva, TV
    TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1996, 32 (03): : 168 - 171
  • [33] Stability and electronic properties of carbon nanotubes adsorbed on Si(001)
    Orellana, W
    Miwa, RH
    Fazzio, A
    SURFACE SCIENCE, 2004, 566 (1-3 PART 2) : 728 - 732
  • [34] A new Si tetramer structure on Si (001)
    Wang, Changqing
    Zhang, Yongsheng
    Jia, Yu
    SOLID STATE SCIENCES, 2009, 11 (09) : 1661 - 1665
  • [35] Energetics of void enlargement in thermally grown ultrathin Si-oxide on Si(001)
    Tang, SP
    Wei, Y
    Wallace, RM
    SURFACE SCIENCE, 1997, 387 (1-3) : L1057 - L1061
  • [36] Optical Properties of Free and Si(001)-Adsorbed Pyrimidinic Nucleobases
    Molteni, Elena
    Fratesi, Guido
    Cappellini, Giancarlo
    Onida, Giovanni
    PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2018, 255 (04):
  • [37] Structure and energetics of LaAlO3 (001) surfaces
    Krishnaswamy, K.
    Dreyer, C. E.
    Janotti, A.
    Van de Walle, C. G.
    PHYSICAL REVIEW B, 2014, 90 (23)
  • [38] ENERGETICS OF NI-INDUCED VACANCY LINE DEFECTS ON SI(001)
    ZANDVLIET, HJW
    LOUWSMA, HK
    HEGEMAN, PE
    POELSEMA, B
    PHYSICAL REVIEW LETTERS, 1995, 75 (21) : 3890 - 3893
  • [39] Energetics of ultrathin COSi2 film on a Si(001) surface
    Kang, BS
    Oh, SK
    Kang, HJ
    Sohn, KS
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2003, 15 (02) : 67 - 76
  • [40] Energetics of Ni-induced vacancy line defects on Si(001)
    Phys Rev Lett, 21 (3890):
12345