Chemisorption of OH on the H-terminated Si(0 0 1) surface

Computational Materials Science

Volumn 14, Issue 1-4, 1999, Pages 77-79

  Goto, Hidekazu ^a   Hirose, Kikuji ^b   Sakamoto, Masao ^b   Sugiyama, Kazuhisa ^b   Inagaki, Koji ^b   Tsuchiya, Hachiro ^a   Kobata, Itsuki ^b   Ono, Tomoya ^b   Mori, Yuzo ^b  

^a KYOTO INSTITUTE OF TECHNOLOGY   (Japan)

^b OSAKA UNIVERSITY   (Japan)

Author keywords

Back bond; Density functional theory; Etching; First principles molecular dynamics simulation; Hydrogen terminated silicon surface; Hydroxyl radical; Plane wave basis set; Pseudopotential; Surface step

Indexed keywords

EID: 0013182798     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-0256(98)00075-5     Document Type: Article

References (6)

1. S. Watanabe, N. Nakayama, T. Ito, Homogeneous hydrogen - terminated Si(111) surface formed using aqueous HF solution and water, Appl. Phys. Lett. 59 (1991) 1458-1460.
2. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140 (4A) (1965) 1133-1138.
3. J.P. Perdew, A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems, Phy. Rev. B 23 (10) (1981) 5048-5079.
4. N. Troullier, L. Martins, Efficient pseudopotentials for plane-wave calculations, Phy. Rev. B 43 (3) (1991) 1993-2006.
5. A. Baldereschi, Mean-value point in the Brillouin zone, Phy. Rev. B 7 (12) (1973) 5212-5215.
6. I. Stich, R. Car, M. Parrinello, S. Baroni, Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation, Phys. Rev. B 39 (8) (1989) 4997-5004.