【摘要】 利用分子力学模拟研究了单层金属银在双层聚苝酰亚胺的不同表面模型上的静态行为。单层银在聚苝酰亚胺“V”形开口向上的表面上形成了聚集体。数据分析表明银原子之间的内聚能小于银与聚苝酰亚胺表面之间的着附能,在内聚能和着附能中范德华力均起重要作用。通过分子动力学模拟研究了温度对银与聚苝酰亚胺表面相互作用的影响。量化计算结果表明银与聚苝酰亚胺表面之间的相互作用主要是物理作用。更多还原

【Abstract】 Molecular mechanics simulation is used to study the static behavior of a metal Ag monolayer on the two dilayer models of Perylene Polyimide.It is shown that the monolayer forms aggregates on surface of the "V" model of Perylene Polyimide.The reason is that the cohesive interaction between Ag atoms is stronger than the adhesive interaction between the Ag monolayer and the surface of Perylene Polyimide.In the cohesion and the adhesion,the van der Waals interaction plays an important role.Furthermore,by means of molecular dynamics simulation,the temperature influence on the interaction of Ag/Perylene Polyimide interface is studied.The result of ab initio calculation shows that the main interaction of Ag/Perylene Polyimide interface is the physical interaction.更多还原