Abstract
The negative differential resistance (NDR) and the rectifying behaviors of a molecular device induced by a saturated hydrogen atom and contact modes are investigated. Results reveal low-bias NDR behaviors of dipyrimidinyl–diphenyl (DD) molecule without saturated H atoms. NDR behavior can be eliminated depending on the contact sites. However, the rectifying behaviors of DD-molecule with saturated H atoms are apparent for all considered contact modes. In addition, the possible contact mode of the molecule in the experiment [12] was identified by examining the effect of molecular adsorption sites on gold electrodes and saturated hydrogen atom on conductance. The mechanism underlying various properties are analyzed with the highest occupied molecular orbital, lowest unoccupied molecular orbital, and transmission spectra.
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