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Density-functional study of adsorption of isocyanides on the gold (111) surface
Yulia Gilman, Philip B. Allen, Mark S. Hybertsen
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several covera…
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…