Designing Fullerene Separation Materials: A Theoretical Study

作者：Foster Michael; Sohlberg Karl^*

来源：Fullerenes, Nanotubes, and Carbon Nanostructures, 2012, 20(1): 72-84.

DOI：10.1080/1536383X.2010.533305

• AM1-FS1
• intermolecular interactions
• carbon nanostructures
• selective separation

Fullerenes, among other carbon nanostructures, are very promising as potential components for the development of nanodevices and nanomachines. One of the current hurdles in developing such devices is obtaining components/molecules of the same size in sufficient quantity. Typically, when carbon nanostructures are synthesized, a distribution of sizes is generated. Therefore, an efficient separation technique is needed. A computational model that could identify suitable separation materials would be of considerable value. Herein, we apply the AM1-FS1 method, an empirically corrected version of the AM1 Hamiltonian, to study the complexation of eight different fullerenes by four different polycyclic aromatic hydrocarbon nanorings. We find (not unexpectedly) that the diameter of the nanoring governs the expected guest; however, two different size fullerenes may adopt conformations with a common diameter, eliminating selectivity. Therefore, selective separation of fullerenes is a conformation problem, with increasing prevalence as the size of the fullerenes increase.

• 出版日期2012