A new alligator-clip compound for molecular electronics

We used the B3LYP flavor of density functional calculations to study new alligator-clip compounds for molecular electronics with platinum electrodes. First, with commonly used S-based linkage molecule 3-methyl-1,2-dithiolane (MDTL) we find that after chemisorption on Pt(111) the most stable structure is ring-opened with a binding energy of 32.44 kcal/mol. Among several alternative alligator-clip compounds we find that P-based molecules lead to much higher binding energies. For the ring-closed structure of 3-methyl-1,2-diphospholane (MDPL) a binding energy of 47.72 kcal/mol was calculated and even 54.88 kcal/mol for the ring-opened molecule. Thus, MDPL provides a more stable link to the metal surface and might increase the conductance.