Renormalized molecular levels in a (formula presented) molecular electronic device

Physical Review B - Condensed Matter and Materials Physics

Volumn 64, Issue 19, 2001, Pages

  Taylor, Jeremy ^a   Zheng, Q R ^a   Guo, Hong ^a   Larade, Brian ^a   Pomorski, Pawel ^a   Mehrez, Hatem ^a  

^a MCGILL UNIVERSITY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85038898415     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.64.195402     Document Type: Article

References (23)

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20. In order to use this comparison between the HOMO and LUMO states of the (formula presented) device and the bare (formula presented) we must determine the character of these states. Our analysis finds the character of the HOMO and LUMO eigenstates for the (formula presented) device to be “carbonlike,” with contributions from Sc and N less than (formula presented).
21. There is one exception to the pattern of peak shifting by half the bias: the peak at (formula presented) in Fig. 22(b) actually splits into two when there is a bias, with one fixed at (formula presented) while the other shifts by the full (formula presented) Our investigation confirmed that this peculiar behavior was related to coupling of electronic bands in the electrode to that of the bare (formula presented) molecule. Essentially, it is due to the relative shift in energy scale of the two electrodes which is given by (formula presented)
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