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Volumn 113, Issue 47, 2009, Pages 20458-20462

N-silylamine junctions for molecular wires to gold: The effect of binding atom hybridization on the electronic transmission

Author keywords

[No Author keywords available]

Indexed keywords

AMINE GROUPS; BINDING ATOMS; BINDING STRENGTH; ELECTRONIC TRANSMISSIONS; GOLD SURFACES; MOLECULAR CONDUCTION; MOLECULAR JUNCTION; MOLECULAR WIRES; N-SILYLAMINE; ORDER OF MAGNITUDE;

EID: 71049179770     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9054457     Document Type: Article
Times cited : (1)

References (60)
  • 42
  • 50
    • 71049172201 scopus 로고    scopus 로고
    • 2, and thus the amine prefers planarity
    • Since orbitals directed towards more electropositive groups have an increased s character, the amine's orbital directed towards the silane is changed from sp3 to sp2, and thus the amine prefers planarity.
  • 51
    • 71049153792 scopus 로고    scopus 로고
    • If the molecules including a tip atom of the gold pyramids are relaxed with all other atoms of the pyramids present and fixed, the equilibrium value of the pyramidalization increases to 24°.Placing 4SBDA with α 24° between fixed pyramids gives ΔE =-0.23 eV
    • If the molecules including a tip atom of the gold pyramids are relaxed with all other atoms of the pyramids present and fixed, the equilibrium value of the pyramidalization increases to 24°. Placing 4SBDA with α 24° between fixed pyramids gives ΔE =-0.23 eV.
  • 52
    • 71049151266 scopus 로고    scopus 로고
    • 49
    • Relaxation of the molecule and the gold tip atom with the rest of the pyramids present leads to α= 50°, in close agreement with the finding of Ning et al.49
  • 53
    • 71049164321 scopus 로고    scopus 로고
    • Brepresents just a lower bound to the binding energy
    • Since the molecule is not relaxed between the pyramids, EB represents just a lower bound to the binding energy.
  • 60
    • 71049161810 scopus 로고    scopus 로고
    • We found no significant differences in the behaviour of the dipole moments when we evaluated them in a triple-ζ-plus-polarization (TZVP) basis set
    • We found no significant differences in the behaviour of the dipole moments when we evaluated them in a triple-ζ-plus-polarization (TZVP) basis set.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.