Structure and potential energy surface of Na+/0·(O2) n (n =1–3) complexes.

Authors :: Dawoud, Jamal N.
Fasfous, Ismail I.
Harahsheh, Tareq K.
Source :: Computational & Theoretical Chemistry; Jan2014, Vol. 1027, p62-72, 11p
Publication Year :: 2014
Abstract: Highlights: [•] Interaction of O<subscript>2</subscript> species with Na metal is studied. [•] Electrostatic interaction affects the binding process and complex geometries. [•] Na<superscript>+/0</superscript>·O<subscript>2</subscript> complex has the strongest binding energy and shortest Na---O bond length. [•] Na·(O<subscript>2</subscript>)<subscript>1–4</subscript> complexes have stronger binding energies than Na<superscript>+</superscript>·(O<subscript>2</subscript>)<subscript>1–4</subscript> complexes. [•] Na·(O<subscript>2</subscript>)<subscript>1–4</subscript> complexes have different geometries than those of Na ion complexes. [ABSTRACT FROM AUTHOR]