Theoretical study of carotene as a molecular wire

✍ Scribed by Jun Li; John K. Tomfohr; Otto F. Sankey

• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 185 KB
• Volume: 19
• Category: Article
• ISSN: 1386-9477
• DOI: 10.1016/s1386-9477(03)00299-6

✦ Synopsis

Carotenoid molecules have important photo-chemical properties and may serve as molecular wires in a molecular electronic circuit. We have theoretically studied the intrinsic conducting properties of sulfur-terminated carotene between gold contacts using local orbital density functional theory. The dependence of the tunneling decay parameter "ÿ" on the degree of single-double bond alternation within the polyene backbone is determined from the polyene complex band-structure. The electron tunneling current-voltage characteristics is calculated using the Landauer-B uttiker formalism. The calculations are in qualitative agreement with experiments.