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Alkali metal amides may exist in solution, the solid phase, and even the gas phase. Based on a theoretical model of a Li 3 N system which adsorbs and desorbs two hydrogen molecules, we examine the possible pathways of the Li3N+2H2↔LiNH2+2LiH reversible reaction. The dehydrogenation process can be separated into two-step reactions, Li2NH+LiH→Li3N+H2 (−9.5kcal/mol exothermic) and LiNH2+LiH→Li2NH+H2...
A computational study predicts a number of unusual Be- and Mg-containing compounds with general formula X–M–N 2 –Li (X=F, Cl, Br; M=Be, Mg). Generally, the X–Be–N 2 –Li species were found to be energetically stable with respect to the LiX+Be+N 2 fragments and with respect to the LiBeX+N 2 fragments, whereas the Mg-containing species by comparison were found to be unstable...
Density-functional theory (DFT) and Marcus charge transport theory were employed to investigate the hole transport property of N,N′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine (TPD) which is a prototype of good hole-transporting materials. Using an incoherent transport model we calculated its hole mobility (μ). Both reorganization energy and electronic coupling, especially the electronic...