Published December 1, 2016 | Version v1
Journal article Metadata-only

Large adsorption energies for CO on Scn (n = 2−8, 13) nanoclusters

Creators

  • 1. College of Information Engineering, Xizang Minzu University, Xianyang 712082 (China)

Description

In order to seek a transition metal cluster with high ability to adsorb CO molecule, the author performs a density function theory calculation on COScn ( n = 2–8, 13) clusters. The results demonstrate that COScn ( n = 2–8, 13) clusters have the large adsorption energies of which the values are over 3.6 eV, and the elongations of C–O bond length exceed 20% in most calculated sizes. Adsorbing CO contributes to the improvement of the chemical activity, but reduces the magnetic moment of corresponding Scn cluster. (paper)

Availability note (English)

Available from http://dx.doi.org/10.1088/1674-1056/25/12/123601

Additional details

Identifiers

DOI
10.1088/1674-1056/25/12/123601;

Publishing Information

Journal Title
Chinese Physics. B
Journal Volume
25
Journal Issue
12
Journal Page Range
[6 p.]
ISSN
1674-1056

INIS

Country of Publication
China
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
49016543
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ADSORPTION; BOND LENGTHS; CARBON; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; ELONGATION; MAGNETIC MOMENTS; MOLECULES; NANOSTRUCTURES; OXYGEN; THERMODYNAMIC ACTIVITY; TRANSITION ELEMENTS
Descriptors DEC
CALCULATION METHODS; CARBON COMPOUNDS; CARBON OXIDES; CHALCOGENIDES; DEFORMATION; DIMENSIONS; ELEMENTS; LENGTH; METALS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; SORPTION; VARIATIONAL METHODS