Contrasting structural and bonding properties of trimethylamine and dimethylamine adsorbed on Si(001)

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 24, 2003, Pages

  Cho, Jun Hyung ^a   Kleinman, Leonard ^b  

^a Hanyang University   (South Korea)

^b UNIVERSITY OF TEXAS AT AUSTIN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIMER; DIMETHYLAMINE; SILICON; TRIMETHYLAMINE;

ADSORPTION; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; HYBRIDIZATION; INFRARED SPECTROSCOPY; KINETICS; MATHEMATICAL ANALYSIS; MATHEMATICAL PARAMETERS; MOLECULAR INTERACTION; ROOM TEMPERATURE; THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 1042265117     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.245314     Document Type: Article

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24. In the final-state theory calculation we used the Troullier and Martins’ pseudopotentials to simulate the screened N and C 1s core holes. When we employed this kind of pseudopotentials for initial-state theory, the N (C) 1s core-level shift of adsorbed trimethylamine relative to that of dissociated dimethylamine was obtained as 2.69 (0.62) eV, slightly smaller than the 2.77 (0.67) eV obtained by using the Vanderbilt ultrasoft pseudopotentials.