Lead Chief Investigator
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Project Title
| 3D spin networks and Fullerenes |
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Brief Description for General Publications
There are two major aims of this project. The first aim is to employ novel variational method of computing properties of 2D and 3D spin networks very efficiently with unprecedented accuracy not achievable by any other method. Outstanding results are already obtained and published in refereed journal[1], several talks were given. The second aim is to apply new ideas from discrete differential geometry to describe optimized geometry of molecular nanostructures. The idea is to use mathematical notions, such as discrete mean and Gaussian curvatures, discrete Willmore energy, etc. to describe chemical structures. Eventually, this approach could lead to a very efficient analytic description of the molecular geometry, bypassing time consuming computer calculations. At the first stage of the project we plan to analyze the geometry of lower carbon fullerene isomers, containing up to 50 carbon atoms. This requires ab initio calculations of their optimized geometry, as published studies (see, for example refs. 1-3 and references therein) shows that both molecular mechanics and semi-empirical calculations for these systems may not be reliable. The results will used in a search for a purely geometric description of these molecules. 1. Vladimir V. Mangazeev, Murray T. Batchelor, Vladimir V. Bazhanov, Michael Yu. Dudalev, J.Phys.A42:042005,2009 2. Vladimir V. Mangazeev, Michael Yu. Dudalev, Vladimir V. Bazhanov, Murray T. Batchelor, Phys. Rev. E 81.060103,2010 2. Zh. Chen, W. Thiel, Chem. Phys. Lett., 2003, 367, pp.15-25 3. G. Zheng, S. Irle, K. Morokuma, Chem. Phys. Lett., 2005, 412, pp.210-216 4. L. Hu, W. Cai, X. Shao, J. Mol. Struct., Theochem, 2007, 817, pp.35-41 |