Examinations into the contaminant-induced transport instabilities in a molecular device.

We report first-principles calculations of transport behaviors for a molecular device whose electrode surface is contaminated by various diatomic groups. It has been found that such a device demonstrates less transport variations for the contamination of the group PO or SO in the whole bias range but it shows more transport variations for contamination of the group CN, HS, or NO only under low bias, which suggests that contamination of all diatomic groups studied here always affects high-bias transport properties of a device in an extremely gentle manner. [ABSTRACT FROM AUTHOR]