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Title: Topological analysis of third-row main group dicarbides with molecular oxygen: A theoretical study

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.
Authors:
;  [1]
  1. Department of Applied physics, Indian School of Mines, Dhanbad-826004, India, email:sarojparida23@gmail.com (India)
Publication Date:
OSTI Identifier:
22488820
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1675; Journal Issue: 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CARBON; CHEMICAL BONDS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELECTRON DENSITY; OXYGEN; SOLID CLUSTERS; TOPOLOGY