Time-dependent density functional theory study of the optical properties of tetrahedral aluminum nanoparticles.

The plasmonic properties of tetrahedral aluminum nanoparticles have been investigated using time-dependent functional theory (TDDFT) calculations. The excitation energies are calculated for tetrahedral aluminum nanoparticles (Al , n = 10-120) with different charge states. The BP86/DZ model is used to perform geometric optimization calculations for these clusters.

Novel aluminum-BODIPY dyads: intriguing dual-emission via photoinduced energy transfer.

Three novel BODIPY-based heterodinuclear complexes, [salen(3,5-(t)Bu)2Al-(OC6H4-BODIPY)] (6), [salen(3,5-(t)Bu)2Al-(OC6F2H2-BODIPY)] (7), and [(mq)2Al-(OC6H4-BODIPY)] (8) (salen = N,N'-bis(salicylidene)ethylenediamine, BODIPY = 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene, and mq = methyl-8-quinolinolato) were prepared and characterized by multinuclear NMR spectroscopy. The specific structures of 6-8 were also determined by single crystal X-ray analysis. In particular, the salen-based heterodinuclear complexes 6 and 7 exhibited higher thermal stability (Td5 = 309 and 306 °C, respectively) than that of the closely related mononuclear aluminum or BODIPY compounds, except for 8.

Improved ReaxFF force field parameters for Au-S-C-H systems.

Evaluation and reparameterization of previously reported ReaxFF parameters (Järvi, T. T.; et al.

TDDFT and CIS studies of optical properties of dimers of silver tetrahedra.

The absorption spectra for dimers of Ag(4)(+2) and Ag(8) clusters at various interparticle distances are examined using time-dependent density functional theory (TDDFT) and configuration interaction singles (CIS) calculations. With TDDFT calculations employing the SAOP functional, minor peaks for Ag(4)(+2) and Ag(8) dimers appear as the interparticle distance decreases; these peaks are suggested to be charge transfer artifacts on the basis of CIS and TDDFT (CAM-B3LYP) calculations. The relationship of the absorption peak locations to the distance and orientation between T(d) Ag(20) dimers is also investigated.

Density functional calculation of the structure and electronic properties of Cu(n)O(n) (n = 1-8) clusters.

Ab initio simulations and calculations were used to study the structures and stabilities of copper oxide clusters, Cu(n)O(n) (n = 1-8). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. For n ≥ 4, the clusters are nonplanar.