Eur. Phys. J. D (2014) 68: 8
https://doi.org/10.1140/epjd/e2013-40286-y

Regular Article

A DFT study on structural and electronic properties of Mn substituted CdO nanoclusters^*

¹ School of Electrical & Electronics Engineering, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India
² Centre for Nanotechnology & Advanced Biomaterials, SASTRA University, Tirumalaisamudram, Thanjavur 613401, India

^b e-mail: bgjpabr@yahoo.co.in

Received: 6 May 2013
Received in final form: 22 August 2013
Published online: 23 January 2014

Abstract

Manganese substituted Cadmium Oxide clusters (Cd_n−1O_nMn) for n = 2 to 7 were optimized using B3LYP exchange correlation function with LanL2DZ as basis set. Structures such as linear, ring and three dimensional structures were optimized to study the structural stability along with dipole moment, HOMO-LUMO gap, ionization potential, electron affinity, stability factor, binding energy and vibrational intensity. The stability of the structure based on the stability factor, binding energy and vibrational intensity were analyzed and reported. The electronic properties are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity.