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Relative Localization Prediction in Covalent Clusters: An Ab Initio Theory Driven Quest
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Advanced Science Letters, Vol. 18, no 1, 208-212 p.Article in journal (Refereed) Published
Abstract [en]

A method to estimate the relative binding energies of atom within a covalently bonded cluster is proposed. The method uses projected density of states (PDOS) for the individual atoms in the cluster. A parameter similar to variance is defined over certain region of PDOS. The value is seen to be inversely related to the local binding energy of the atom. The method is applied to Si<sub>19</sub>O<sub>8</sub> and Si<sub>19</sub>O<sub>10</sub> clusters to determine the relatively weakly bound atoms in these clusters. Fragmentation of the clusters using simulated annealing reveals that those atoms are fragmented which are identified to be weakly bound from the proposed method.

Place, publisher, year, edition, pages
2012. Vol. 18, no 1, 208-212 p.
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:uu:diva-265247DOI: 10.1166/asl.2012.4400OAI: oai:DiVA.org:uu-265247DiVA: diva2:865046
Available from: 2015-10-26 Created: 2015-10-26 Last updated: 2015-10-26

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Chakraborty, Sudip
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