We apply density functional theory to study the effective interaction between dopant atoms (B, N, Si, P) and functional groups (H, F, Cl, OH) on the surface of carbon fullerenes. Both dopant atoms and functional groups strongly interact through the carbon cage even in diametrically opposite positions. Interaction energies distribute in a wide range from 0.1 to 2 eV and non-monotonically depend on fullerene size and distance between dopants or functional groups. Such interaction cannot be described as a simple Coulomb repulsion or sum of dopants binding energies and cage strain energy. We identify some general trends in relative positions of dopants or functional groups in low-energy isomers. Para position of two functional groups is the most feasible for C₆₀ and larger cages. For lower fullerenes, ortho or other spaced positions may be more preferable. The interaction of foreign atoms embedded into the carbon cages is more complicated. The best relative positions intricately depend on the cage size and chemical nature of dopants. As a rule, ortho and para locations are feasible for C₆₀ and larger cages. However, some exceptions are observed. The effect of thermal vibrations on the considered interactions in doped or functionalized fullerenes is negligible in the temperature range from 300 to 1000 K.

我们应用密度泛函理论研究掺杂原子（B，N，Si，P）与碳富勒烯表面上的官能团（H，F，Cl，OH）之间的有效相互作用。即使在完全相反的位置，掺杂原子和官能团都通过碳笼强烈地相互作用。相互作用能在0.1至2 eV的宽范围内分布，并且非单调取决于富勒烯的大小以及掺杂剂或官能团之间的距离。不能将这种相互作用描述为简单的库仑排斥力或结合能和笼形应变能的掺杂剂之和。我们确定了低能异构体中掺杂剂或官能团相对位置的一些一般趋势。对两个官能团的位置是用于C中的最可行的₆₀和更大的笼子。对于较低的富勒烯，邻位或其他间隔位置可能是更优选的。嵌入碳笼中的外来原子的相互作用更为复杂。最佳相对位置复杂地取决于笼尺寸和掺杂剂的化学性质。通常，对于C ₆₀和更大的笼子，邻位和对位是可行的。但是，观察到一些例外。在300至1000 K的温度范围内，热振动对掺杂或官能化富勒烯中所考虑的相互作用的影响可以忽略不计。