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

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4929221· OSTI ID:22488820

Parida, Saroj K.; Sahu, Sridhar ^[1]

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1. Department of Applied physics, Indian School of Mines, Dhanbad-826004, India, email:[e-mail] (India)

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.

• OSTI ID: 22488820
• Journal Information: AIP Conference Proceedings, Vol. 1675, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CARBON
CHEMICAL BONDS
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
ELECTRON DENSITY
OXYGEN
SOLID CLUSTERS
TOPOLOGY