碳纳米管掺杂影响液晶物理参数与显示性能的实验及第一性原理计算

刘裕, 梁志奇, 赵崧, 常春蕊

Experiment and First-principles Calculation on Effect of Carbon Nanotubes Doping on Physical Parameters and Display Properties of Liquid Crystal

LIU Yu, LIANG Zhiqi, ZHAO Song, CHANG Chunrui

表7 各体系的总能量和结合能

Table 7 Total energy and binding energy of different systems

Molecule Total energy/kJ∙mol-1 Binding energy /kJ∙mol-1 CNT -16020259.55 - 5CB -1972813.646 - 16CN -1772811.692 - CNT/CNT -32040766.04 -246.928 CNT/5CB -17993178.59 -105.393 CNT/16CN -17793154.91 -83.667 5CB/5CB -3945693.537 -66.244 16CN/16CN -3545638.782 -15.399 5CB/16CN -3745694.349 -105.393