Eur. Phys. J. D (2014) 68: 182
https://doi.org/10.1140/epjd/e2014-50286-0

Regular Article

Structures and properties of the potassium-doped carbon clusters KC_n/KC_n⁺/KC_n⁻(n = 1−10)

¹ MOE Key Laboratory of Theoretical Chemistry of the Environment, Center for Computational Quantum Chemistry, South China Normal University, Guangzhou 510006, P.R. China
² Guangzhou Key Laboratory of Materials for Energy Conversion and Storage, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, P.R. China

^a e-mail: glli@scnu.edu.cn

Received: 7 April 2014
Received in final form: 25 April 2014
Published online: 1 July 2014

Abstract

A systematic density functional theory study of the potassium-doped small carbon clusters KC_n/KC_n⁺/KC_n⁻(n = 1−10) has been carried out using B3LYP method with 6-311+G* basis set. Several properties including equilibrium geometries, electronic states, relative energies, ionization potentials and electron affinities have been investigated for linear and cyclic isomers. The stability of different structures and states has been discussed according to the relative energy for the same size, and the incremental binding energy for different size. For neutral KC_n and cationic KC_n⁺ clusters, their lowest-lying states mainly have linear structure, while for anionic KC_n⁻, they all have fan-like lowest-energy structure, except KC⁻, KC₃⁻, and KC₁₀⁻. The KC_n/KC_n⁺/KC_n⁻ clusters have been compared with iso-valent systems LiC_n/LiC_n⁺/LiC_n⁻, NaC_n/NaC_n⁺/NaC_n⁻, and CsC_n⁻, and the differences are discussed.