Relative Localization Prediction in Covalent Clusters: An Ab Initio Theory Driven Quest
2012 (English)In: Advanced Science Letters, Vol. 18, no 1, 208-212 p.Article in journal (Refereed) Published
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.
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:uu:diva-265247DOI: 10.1166/asl.2012.4400OAI: oai:DiVA.org:uu-265247DiVA: diva2:865046