4 papers
Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors
L. H. Yu, Z. K. Keane, J. W. Ciszek +5
We report Kondo resonances in the conduction of single-molecule transistors based on transition metal coordination complexes. We find Kondo temperatures in excess of 50 K, comparab…
Evolution of Electronic and Vibrational Polarity of NaF Nanocrystals from Diatomic to Bulk: A Density Functional Study
Christian Schmidt, Philip B. Allen, Tunna Baruah +1
Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies,…
Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules
Mark R. Pederson, Tunna Baruah, Philip B. Allen +1
We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is th…
First-principle density-functional calculation of the Raman spectra of BEDT-TTF
K. Brake, B. J. Powell, R. H. McKenzie +2
We present a first-principles density-functional calculation for the Raman spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement with experimental results.…