Energy Consideration of Molecular Layer Stacking in n-Alkane Crystal

概要

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The details of the molecular layer stacking in the low-temperature ordered (LO) phases ofn-alkane with an odd carbon ntmmber were investigated by calctulating the layer stacking energy.In order to express the layer stacking, a pararneter Ab is defined as the relative shift of theupper layer to the lower layer along the 6-axis. The layer stackings with two specific positiveand negatuve Ab values (A6 : -f-b., -b..) have minirnum energy. In phases I and V, the energyat the positive Ab is lower than that at the negative Ab; the I?tyer stacking with positive Abus considered to be more stable. While in phase TV, the energies at 1.coth shifts Ab are eqtmal;the stabilities of' the two stackings are the same. The values of relative shift with the rninirntrmenergies in each LO phase approximately correspond to those valtues determined using X-raydiffraction.
社団法人日本物理学会の論文
1997-11-15