Riken's supercomputer K computer provides new insights into fullerenes

8 Apr 2016 Tokyo - Recently, a group of scientists from the RIKEN Advanced Institute for Computational Science (AICS) and the University of Sydney have made use of the K supercomputer, together with the NTChem software developed at AICS, to provide new insights into the properties of fullerenes (buckeyballs). The group has used quantum chemistry calculations to predict, with high accuracy, the property known as the heat of formation which is essentially a measure of how much energy is generated or consumed for the formation of chemical bonds in a molecule. This property is important for comprehending how readily a compound will form. In their investigation, the scientists have made a very precise prediction for not only C60, which is the most common fullerene, but also a series of larger fullerenes, including C360, which has 360 carbon atoms.
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