Data from: Energetics and electronic structures of perylene confined in carbon nanotubes

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene-perylene and perylene-CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

本研究采用结合范德华修正（van der Waals correction）的广义梯度近似（generalized gradient approximation）下的密度泛函理论（density functional theory），对封装于碳纳米管（carbon nanotubes, CNTs）内的苝的能量学与几何结构开展了系统探究。计算结果表明，封装于碳纳米管内部的苝分子，相对于碳纳米管壁存在两种亚稳分子构象，二者能量近乎简并。针对半导体型(19,0)碳纳米管，以相对于管壁直立的构象作为基态构象；而对于金属型(11,11)碳纳米管，平躺于管壁的构象则为其基态构象。苝-苝相互作用与苝-碳纳米管相互作用之间的协同与竞争效应，共同促成了碳纳米管内部苝分子的各类可能构象。不过研究发现，封装有苝分子的碳纳米管的电子结构，对分子构象并不敏感。