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Volumn 122, Issue 21, 2005, Pages

Towards SiC surface functionalization: An ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

BRILLOUIN ZONE (BZ); DENSITY-OF-STATES (DOF); ELECTRONIC WAVE FUNCTIONS; HIGHEST OCCUPIED MOLECULAR ORBITALS (HOMO); ISOLATED MOLECULES; LOWEST OCCUPIED MOLECULAR ORBITALS (LUMO); METHYLAMINE;

EID: 21344460721     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924546     Document Type: Article
Times cited : (29)

References (22)
  • 19
    • 21344436201 scopus 로고    scopus 로고
    • F. Gygi, GP, a general ab initio molecular dynamics program, Lawrence Livermore National Laboratory, Livermore, California, 1998-2003.
    • (1998)
    • Gygi, F.1
  • 22
    • 21344453311 scopus 로고    scopus 로고
    • note
    • For all the chemisorption geometries that lead to simple dissociation of a H group, we observe a strong distortion of the Si dimers involved in the process, which become ≃ 2.46 Å long and buckled, with a maximum buckling of 0.1 Å observed for water chemisorption, the Si atom bonded to H always moving outwards. In the different case of methylamine chemisorption via CN cleavage, we observe instead a smaller modification of the substrate, with Si dimers 2.55 Å long.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.