标题： 单壁和双壁碳纳米管完全被四苯基卟啉覆盖：从第一性原理计算得到的稳定性和光电性能 显示英文标题

标题： Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations

摘要： 单壁和双壁碳纳米管（CNTs）非共价功能化四苯基卟啉（TPPs）的光电特性通过考虑色散校正的从头算计算进行了研究。考虑了五种不同手性的CNT物种。我们发现最稳定的构型是CNT被TPPs完全覆盖，每个TPP的结合能约为2 eV。半导体CNT-TPP化合物表现出由TPP带引起的强吸收的光学响应，其强度随着TPP浓度的增加而增加。此外，分子动力学模拟显示，这些化合物在高达100$^{\circ}$C的温度下仍能保持稳定。 显示英文摘要

摘要： The optoelectronic properties of single- and double-wall carbon nanotubes (CNTs) noncovalently functionalized with tetraphenylporphyrins (TPPs) are addressed by dispersion-corrected ab initio calculations. Five CNT species with different chiralities were considered. We find that the most stable configurations are those where the CNTs are fully covered by TPPs, exhibiting binding energy of about 2~eV/TPP. The semiconducting CNT-TPP compounds show optical response characterized by a strong absorption associated to the TPP bands, with increasing intensity with the TPP concentration. In addition, molecular dynamic simulations show that the compounds would be stable at temperatures as high as 100$^{\circ}$C.