NDLI: Co-adsorption of CO molecules at the open ends of MgO nanotubes

Content Provider	Springer Nature Link
Author	Beheshtian, Javad Baei, Mohammad T. Bagheri, Zargham Peyghan, Ali Ahmadi
Copyright Year	2012
Abstract	Equilibrium geometries, stabilities, and electronic properties of the adsorption of a CO molecule along with two or three CO co-adsorptions at the open ends of MgO nanotubes have been investigated through density functional calculations. It was found that the interaction of CO molecule with ends of the tube is much stronger than that of with its exterior surface. It was also found that adsorption of the second CO molecule at the end of the tube is independent of the first adsorbed CO molecule, while the prior adsorption process impacts the third adsorption. This phenomenon was described based on the frontier molecular orbital analysis, showing that the third CO molecule has to interact with high energetic unoccupied orbitals instead of the LUMO. Furthermore, it was revealed that similar to CO adsorption on the exterior surface of the tube, the adsorption at its open ends is electronically harmless.
Starting Page	1981
Ending Page	1986
Page Count	6
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	23
Issue Number	6
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-05-03
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Semiconductors Magnesium oxide nanotubes Ab initio Electronic properties Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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