Abstract The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT solution include the spatial distribution of charge density, the changes to the highest occupied molecular orbital (HOMO) induced by an external field and a comparison of calculations of total potential energy E with and without exchange-correlation energy EXC. The contribution to the work function from exchange and correlation effects is found to be nearly as much again as that from a purely electrostatic calculation.

中文翻译：

---

通过线性标度密度泛函理论模拟封端的碳纳米管

摘要 封端的 (5,5) 碳纳米管 (CNT) 的顶点区域已使用 DFT 封装 ONETEP 进行建模，使用由经典计算提供的边界条件，其中导电表面代替 CNT。DFT 解决方案的结果包括电荷密度的空间分布、由外场引起的最高占据分子轨道 (HOMO) 的变化以及总势能 E 计算的比较，有和没有交换相关能 EXC。发现交换和相关效应对功函数的贡献几乎再次与纯静电计算一样多。