Accession Number:

ADA455947

Title:

Ab Initio Design of Metallocene-Based Molecular Electronic Devices AOARD-054095

Descriptive Note:

Final rept. 12 Sep 2005-17 Aug 2006

Corporate Author:

NIHON GENE RESEARCH LABS INC SENDAI (JAPAN)

Personal Author(s):

• Mizuseki, Hiroshi
• Belosludov, Rodion V.
• Farajian, Amir A.
• Uehara, Tomoki
• Kawazoe, Yoshiyuki

Report Date:

2006-08-17

Pagination or Media Count:

7.0

Abstract:

The transport properties of two ferrocenedithiolate systems with different five-member ring connections have been estimated using the nonequilibrium Greens function formalism of quantum transport and the density functional theory. The results of the calculations reveal that the conductance through the ferrocene molecule depends on the position of sulfur atoms. The molecule has a higher electrical conductivity at low bias when the same cyclopentadienyl ring is connected to an Au electrode by sulfur atoms. The transmission coefficients of ferrocenedithiolate molecules changed with applied bias. This is attributable to the shift of energy levels and the change of molecular orbital shape by the electric field. The I-V characteristics show that, in the case of 1,3-ferrocenedithiolate system the transport properties of the molecule have metallic features.

Descriptors:

• *ELECTRICAL CONDUCTIVITY
• *FERROCENES
• DENSITY FUNCTIONAL THEORY
• GREENS FUNCTIONS
• JAPAN
• SIMULATION
• SULFUR

Subject Categories:

• Organic Chemistry
• Physical Chemistry
• Electrical and Electronic Equipment

Distribution Statement:

APPROVED FOR PUBLIC RELEASE