tailieunhanh - Geometries, stability and dissociation behavior of AgnCo clusters (n = 1-12): A theoretical investigation

The geometric structure, stability, dissociation channel and magnetism of AgnCo clusters (n = 1–12) have been studied using density functional theory. The results show that the Co atom tends to choose the highest coordination position. | Nghiên cứu khoa học công nghệ Geometries stability and dissociation behavior of AgnCo clusters n 1-12 A theoretical investigation Nguyen Thi Mai1 2 Ngo Thi Lan2 3 Nguyen Thanh Tung1 2 1 Institute of Materials Science Vietnam Academy of Science and Technology 2 Graduate University of Science and Technology Vietnam Academy of Science and Technology 3 Institute of Science and Technology TNU - University of Science. Email tungnt@ Received 19 Sep 2022 Revised 20 Dec 2022 Accepted 10 Apr 2023 Published 28 Apr 2023. DOI https ABSTRACT The geometric structure stability dissociation channel and magnetism of AgnCo clusters n 1 12 have been studied using density functional theory. The results show that the Co atom tends to choose the highest coordination position. The ground state of AgnCo clusters prefers the planar motif at small sizes n less than 4 but favors 3D structures at larger sizes n 5 12 . The stability of clusters is not only governed by the symmetric geometry but also strongly depends on the electronic structure and the filling rule of the electron shells. The Ag9Co cluster with 18 valence electrons fully filled the electronic shell 1S21P63dCo10 which is considered as a potential superatom. The total magnetic moment of AgnCo clusters is governed by the electron localization on the Co atom. The relative stability of the clusters is determined by the average binding energy the second-order difference energies and the dissociation energies. Keywords Density functional theory Silver clusters Cobalt clusters Dissociation energies. 1. INTRODUCTION Recently clusters of noble metal atoms doped with transition metal atoms have been considered as one of the hot topics in the field of materials science due to their huge potential in tailoring the chemical and physical properties of novel building blocks for advanced nanomaterials 1-6 . Among them silver-based clusters have received a considerable attention with