Eur. Phys. J. D (2013) 67: 186
https://doi.org/10.1140/epjd/e2013-40073-x

Regular Article

Activated adsorption of CO on yttrium clusters

¹ School of Physics and Electronics, Henan University, Kaifeng 475004, P.R. China
² Department of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450008, P.R. China
³ Department of Basic Education, Yantai Nanshan University, Yantai 265713, P.R. China

^a e-mail: wenjiezhao70@126.com
^b e-mail: yjg0323@126.com

Received: 9 February 2013
Received in final form: 2 April 2013
Published online: 29 August 2013

Abstract

Calculations based on density-functional theory show that COY_n (n = 2–13) clusters have large adsorption energy, a small HOMO-LUMO gap, lengthening C-O bond and weak vibrational frequency between C and O atoms. It was found that the basic framework of the host Y_n clusters remains invariable in most cases, but adsorbing CO can induce significant alteration of the structures of corresponding Y_n clusters with n = 5, 7, and 8. Both the C and O atom are seen to bond with Y atoms simultaneously. COY₅ and COY₈ exhibit high stability which can be interpreted in terms of the sp³ hybridization of the C atom. The interaction between Y and O atoms plays an important role in terms of the stability of COY_n series. The magnetic moments of host Y_n clusters are mostly weakened where both C and O atoms exhibit slight ferrimagnetic ordering. COY₆ has the smallest value of adsorption energy, second differences of total energy, fragmentation energy, HOMO-LUMO gap, but relatively large magnetic moment (6μ_B) with the exhibition of ferromagnetic coupling of C and O atoms.