Geometric and excited-state properties of 1,4-bis(benzothiazolylvinyl)benzene interacting with 2,2',2''-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] studied by a density-functional tight-binding method

Article Abstract:

The interaction between the host molecule 2,2',2''-(1,3,5-phenylene)tris[1-phenyl-1H-benzimidazole] (TPBI) molecule and the guest molecule 1,4-bis(benzothaizlylvinyl)benzene (BT) molecule is elucidated by using he TD-DFTB-D method. Results reveal that the overlap between the TPBI emission and the BT absorption spectra shows an efficient energy transfer from the host molecule to the guest molecule when they are excited.

Semiconductors and related devices, Semiconductor and Related Device Manufacturing, Petrochemical Manufacturing, Benzene, Light Emitting Diodes, Light-emitting diodes, LEDs, Optical properties, Absorption spectra

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Simulation of water cluster assembly on a graphite surface

Article Abstract:

The assembly of small water clusters (H2O)n, n=1-6, on a graphite surface is studied using a density functional tight-binding method complemented with an empirical van der Waals force correction, with confirmation using second-order Moller-Plesset perturbation theory. The results indicate that physically adsorbed water molecules show little change in the IR peak position and leave an almost perfect graphite surface.

Water, Perturbation (Mathematics)

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Electrical transport and electronic delocalization of small fullerenes

Article Abstract:

The electrical transport properties of several small fullerenes sandwiched between two metallic electrodes and modulated by a gate electrode, calculated using an orthodox theory is reported. The relationship between the charging energies and the structures of fullerenes is obtained.

Science & research, Research, Electrodes, Chemical properties, Fullerenes

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