DFT investigation of O2 adsorption on Si(001)- (2×2×1):H

Chinese Journal of Chemical Physics

Volumn 19, Issue 6, 2006, Pages

  Deng, Xiao Yan ^a,b   Yang, Chun ^a   Zhou, Ming Xiu ^a   Yu, Wei Fei ^c   Li, Jin Shan ^c  

^a SICHUAN NORMAL UNIVERSITY   (China)

^b HEBEI NORTH UNIVERSITY   (China)

^c RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Adsorption site; Density functional theory (DFT); O2; Si(001) (2 2 1):H

Indexed keywords

ADSORPTION; CALCULATIONS; CHEMICAL BONDS; POROUS SILICON;

AB INITIO CALCULATIONS; ADSORPTION SITE; GENERALIZED GRADIENT APPROXIMATIONS; PERIODIC BOUNDARY CONDITIONS; POROUS SILICON SURFACES; REACTION MECHANISM; SI(0 0 1); ULTRASOFT PSEUDO POTENTIAL;

DENSITY FUNCTIONAL THEORY;

EID: 33847093858     PISSN: 16740068     EISSN: None     Source Type: Journal    
DOI: 10.1360/cjcp2006.19(6).485.3     Document Type: Article

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