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Author Parida, Saroj K. ♦ Sahu, Sridhar
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword MATERIALS SCIENCE ♦ CARBON ♦ CHEMICAL BONDS ♦ COMPARATIVE EVALUATIONS ♦ DENSITY FUNCTIONAL METHOD ♦ ELECTRON DENSITY ♦ OXYGEN ♦ SOLID CLUSTERS ♦ TOPOLOGY
Abstract Topological analysis of third-row main group dicarbides with molecular oxygen is calculated using density functional theory (DFT). In addition, Bader topological analysis show large electron density at the bond critical point (BCP) between carbon of C{sub 2}X cluster and oxygen (of molecular oxygen), inferring that the C–O bonding to be more shared-type as compared to that of X - O bonding. This fact is also confirmed by larger positive value of electron density (ρ) and negative ∇{sup 2}ρ. Similar conclusion is also obtained from the delocalization index (δ) which, in the case of C-O is found to be comparatively large.
ISSN 0094243X
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-08-28
Publisher Place United States
Volume Number 1675
Issue Number 1


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