Suarez-Martinez Irene, Monthioux Marc, Ewels Christopher P
IMN, CNRS UMR6502, 2 Rue de la Houssiniere, BP 32229, 44322 Nantes, France.
J Nanosci Nanotechnol. 2009 Oct;9(10):6144-8. doi: 10.1166/jnn.2009.1571.
The interaction between carbon buckminsterfullerene (C60) and carbon nanohorns (also referred to as nanocones) with different tip angles is investigated theoretically. Attachment of C60 to both the interior and the exterior of the horns are considered. Calculations cover a range of cone angles from flat graphene, through 114 degrees, 84 degrees, 60 degrees, 39 degrees and 20 degrees to fullerene pair interaction. Full DFT/LDA calculations are performed and the influence of dispersion forces are considered independently using a numerical potential. Fullerenes bind weakly to the external nanocone wall with approximately 2.9 angstroms spacing (0.5-0.9 eV binding energy), showing no discernable trend with cone tip angle. Fullerene binding inside cones is significantly stronger (> 3 eV), primarily due to strong dispersion force interactions, with higher (approximately 3.1 angstroms) fullerene-nanohorn spacing. In this case, the binding energy increases with number of pentagons in the tip. In all cases the fullerenes will be freely rotating below liquid nitrogen temperatures. For pristine cones and fullerenes, the fullerenes will experience a driving force towards (away) from the nanohorn tip when inside (outside) the nanohorn.
从理论上研究了碳巴基球（C60）与具有不同顶角的碳纳米角（也称为纳米锥）之间的相互作用。考虑了C60附着在纳米角的内部和外部。计算涵盖了一系列锥角，从平面石墨烯开始，经过114度、84度、60度、39度和20度，直至富勒烯对相互作用。进行了全密度泛函理论/局域密度近似（DFT/LDA）计算，并使用数值势独立考虑了色散力的影响。富勒烯与外部纳米锥壁的结合较弱，间距约为2.9埃（结合能为0.5 - 0.9电子伏特），未显示出与锥顶角有明显的趋势。富勒烯在纳米锥内部的结合要强得多（> 3电子伏特），主要是由于强大的色散力相互作用，富勒烯 - 纳米角间距更大（约为3.1埃）。在这种情况下，结合能随着尖端五边形的数量增加而增加。在所有情况下，富勒烯在液氮温度以下都会自由旋转。对于原始的纳米锥和富勒烯，当富勒烯在纳米角内部时，它会受到朝向（远离）纳米角尖端的驱动力；当在纳米角外部时，情况则相反。
