Abstract
Jahn–Teller active and inactive vibrational modes are affected in a different manner by charge removal.
Highlights
Understanding the interplay between electronic and vibrational degrees of freedom represents a key issue of chemical/ molecular physics
We report results obtained within the density functional theory (DFT) demonstrating that information on the fractional charge of a single molecule can be extracted from its vibrational properties
We have studied theoretically the impact of removing an amount 0 < q < 1 of electronic charge on the vibrational frequencies of a benzene molecule
Summary
Understanding the interplay between electronic and vibrational degrees of freedom represents a key issue of chemical/ molecular physics. We present results for a benzene molecule demonstrating that changes in vibrational frequencies driven by varying the fractional molecular charge of benzene can be substantially larger that those observed so far in experiments.[16] these results demonstrate that JTactive vibrational modes are qualitatively differently affected by charge removal compared to the JT-inactive ones. The latter are found to behave to those reported recently[31] for 1,4benzenedithiol, a molecule that does not possess JT-active vibrational modes. From a molecular electronics perspective, considering below positively charged species—fractional charges 0 < q < + 1 ranging from the neutral (q 1⁄4 0) to the radical cation (q 1⁄4 +1) species—is motivated: charge transport through benzene-based molecular junctions is o en of the ptype, i.e., mediated by the highest occupied molecular orbital (HOMO).[5,32,33,34]
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