Structure and stability of AgXe n Z (–3, , 0, +1) clusters. Theoretical insights

X. Li; X. Cao; J. H. Jiang; Y. F. Zhao

doi:10.1140/epjd/e2009-00214-6

EPJ

Structure and stability of AgXe_n^Z ( $Mathematical equation: ${\sf n=1}$$ –3, $Mathematical equation: ${\sf Z=-1}$$ , 0, +1) clusters. Theoretical insights

X. Li¹^a, X. Cao¹, J. H. Jiang¹ and Y. F. Zhao²

¹ School of Physics and Electronics, Henan University, Kaifeng, 475004, P.R. China
² Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin, 150001, P.R. China

Corresponding author: ^a This email address is being protected from spambots. You need JavaScript enabled to view it.

Received: 8 March 2009
Revised: 14 May 2009
Published online: 7 August 2009

Abstract

The structure and stability of AgXe_n^Z (n=1–3, Z=-1, 0, +1) cluster series at CCSD(T) theoretical level have been investigated. It is shown that the cations are more stable and have more compact geometries than the anions and neutrals. The role of the interaction was explained using the natural bond orbital (NBO) analysis.

PACS: 31.15.ar – Strongly correlated electron systems: generalized tight-binding method

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EPJ

Structure and stability of AgXe n Z (–3, , 0, +1) clusters. Theoretical insights

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Structure and stability of AgXe_n^Z ( $Mathematical equation: ${\sf n=1}$$ –3, $Mathematical equation: ${\sf Z=-1}$$ , 0, +1) clusters. Theoretical insights