标题： 碳纳米管和石墨烯与四苯基卟啉的非共价功能化：从第一性原理计算中的稳定性和光学性质 显示英文标题

标题： Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: Stability and optical properties from ab-initio calculations

摘要： 单壁碳纳米管（CNTs）和石墨烯通过非共价功能化与游离碱四苯基卟啉（TPP）分子的稳定性、电子和光学性质通过密度泛函理论计算进行研究，包括对色散相互作用的修正。 我们研究了TPP在42种CNT物种上的物理吸附，特别是具有手性指数（$n$，$m$）的那些，其中$5 \leq n \leq 12$和$0\leq m\leq n$。 我们的结果表明TPP与CNT表面之间存在相当强的$\pi$-$\pi$相互作用，结合能范围从1.1到1.8 eV，其中较高的能量可以与CNT直径的增加相关联。 我们还发现TPP的光学吸收不会受到CNT直径或手性的影响。 TPP在石墨烯上的物理吸附结果表现出显著的稳定性，结合能为3.2 eV，导致$\pi$堆叠的TPP吸收带出现轻微的红移。 强烈的石墨烯-TPP相互作用也引起了从TPP到石墨烯的电荷转移，表明一种$n$类型的掺杂机制，而不会损害石墨烯结构。 显示英文摘要

摘要： The stability, electronic and optical properties of single-walled carbon nanotubes (CNTs) and graphene noncovalently functionalized with free-base tetraphenylporphyrin (TPP) molecules is addressed by density functional theory calculations, including corrections to dispersive interactions. We study the TPP physisorption on 42 CNT species, particularly those with chiral indices ($n$,$m$), where $5 \leq n \leq 12$ and $0\leq m\leq n$. Our results show a quite strong $\pi$-$\pi$ interaction between TPP and the CNT surface, with binding energies ranging from 1.1 to 1.8 eV, where higher energies can be associated with increasing CNT diameters. We also find that the TPP optical absorptions would not be affected by the CNT diameter or chirality. Results for the TPP physisorption on graphene show a remarkable stability with binding energy of 3.2 eV, inducing a small redshift on the $\pi$-stacked TPP absorption bands. The strong graphene-TPP interaction also induces a charge transfer from TPP to graphene, indicating a $n$-type doping mechanism without compromising the graphene structure.