Computational Molecular Design Of POSS Based Hybrid Semiconductors
Feng Qi
Broschiertes Buch

Computational Molecular Design Of POSS Based Hybrid Semiconductors

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Cubic silsesquioxanes (T8 SQs), with the formula of [RSiO1.5]8, enable advanced materials design. A computational materials science framework, including ab initio density functional theory (DFT) calculations, molecular dynamics (MD), and Monte Carlo (MC) simulations, was developed to perform computational molecular design and crystal engineering of SQ based diacene-SQ and then octa(halogenphenyl)-SQ molecular systems. The goal was to identify novel molecular architectures, a priori, that exhibit targeted self-assembly behaviors and result in materials with improved electronic properties. First...