Perdew-Burke-Ernzerhof density functional theory calculations have been carried out to investigate the host-guest interactions for several fullerene-porphyrin supramolecular complexes. The nature of the interactions has been discussed. The fullerene-porphyrin interaction energies for the complexes studied are found to be in the range from -16 to -18 kcal/mol.

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Noncovalent π⋅⋅⋅π interactions between graphene and aromatic molecules have been studied by using density functional theory with empirical dispersion correction (ωB97X-D) combined with zeroth-order symmetry adapted perturbation theory (SAPT0). Excellent agreement of the interaction energies computed by means of ωB97X-D and spin component scaled (SCS) SAPT0 methods, respectively, shows great promise for the two methods in the study of the adsorption of aromatic molecules on graphene. The other important finding in this study is that, according to SCS-SAPT0 analyses, π⋅⋅⋅π interactions between graphene and aromatic molecules are largely dependent on both dispersion and electrostatic type interactions. It is also noticed that π⋅⋅⋅π interactions become stronger and more dispersive (less electrostatic) upon substitution of the very electronegative fluorine atoms onto the aromatic molecules.

Alpine cold ecosystem with permafrost environment is quite sensitive to climatic changes and the changes in permafrost can significantly affect the alpine ecosystem. The vegetation coverage, grassland biomass and soil nutrient and texture are selected to indicate the regime of alpine cold ecosystems in the Qinghai-Tibet Plateau. The interactions between alpine ecosystem and permafrost were investigated with the depth of active layer, permafrost thickness and mean annual ground temperature (MAGTs). Based on the statistics model of GPTR for MAGTs and annual air temperatures, an analysis method was developed to analyze the impacts of permafrost changes on the alpine ecosystems. Under the climate change and human engineering activities, the permafrost change and its impacts on alpine ecosystems in the permafrost region between the Kunlun Mountains and the Tanggula Range of Qinghai-Tibet Plateau are studied in this paper. The results showed that the permafrost changes have a different influence on different alpine ecosystems. With the increase in the thickness of active layer, the vegetation cover and biomass of the alpine cold meadow exhibit a significant conic reduction, the soil organic matter content of the alpine cold meadow ecosystem shows an exponential decrease, and the surface soil materials become coarse and gravelly. The alpine cold steppe ecosystem, however, seems to have a relatively weak relation to the permafrost environment. Those relationships resulted in the fact that the distribution area of alpine cold meadow decreased by 7.98% and alpine cold swamp decreased by 28.11% under the permafrost environment degradation during recent 15 years. In the future 50 years the alpine cold meadow ecosystems in different geomorphologic units may have different responses to the changes of the permafrost under different climate warming conditions, among them the alpine cold meadow and swamp ecosystem located in the low mountain and plateau area will have a relatively serious degradation. Furthermore, from the angles of grassland coverage and biological production the variation characteristics of high-cold ecosystems in different representative regions and different geomorphologic units under different climatic conditions were quantitatively assessed. In the future, adopting effective measures to protect permafrost is of vital importance to maintaining the stability of permafrost engineering and alpine cold ecosystems in the plateau.

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Noncovalent interactions between aromatic compounds and fullerenes have received considerable attention in various fields of science and technology. Employing benzene (C6H6) and C60 fullerene as model molecules, we theoretically explored in the present study the nature of this kind of noncovalent interaction. Our results clearly show that the π···π stacking configurations of the complex C6H6···C60 are more strongly bound than in the C-H···π analogues, and the C-H···π interactions in the C-H···π configurations of C6H6···C60 are not of the hydrogen bonds. According to symmetry adapted perturbation theory analyses, all of the configurations of C6H6···C60 are dominated by dispersion forces. The percentage of the dispersion components in the overall attractive interactions for the π···π stacking configurations is smaller than the percentage of the dispersion components in the overall attractive interactions for the C-H···π configurations, whereas the percentage of the electrostatic terms in the overall attractive interactions for the π···π stacking configurations is larger than the percentage of the electrostatic terms in the overall attractive interactions for the C-H···π configurations. This is distinctly different from the case of the benzene dimer.

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