Geometrical structures, electronic states, and stability of NinAl clusters
作者： Jun-Qing Wen , Zhen-Yi Jiang , Jun-Qian Li , Li-Ke Cao , San-Yan Chu
DOI: 10.1002/QUA.22235
关键词:
摘要: Density-functional with generalized gradient approximation (GGA) for the exchange-correlation potential has been used to calculate energetically global-minimum geometries and electronic states of NinAl (n = 2–8) neutral clusters. Our calculations predict existence a number previously unknown isomers. All structures may be derived from substitution Ni atom at marginal positions by an Al in Nin+1 cluster. Aluminum remains on surface geometrical configurations. Moreover, these species prefer adopt three-dimensional (3D) spacial forms smaller nickel atoms compared pure ≥ 3) configuration. Atomization energies per have same trend as binding Nin 3–9). The stabilization reveal that Ni5Al is relatively most stable this series. In comparison magnetic moment metal (0.6 μB), average increases NiAl clusters except Ni3Al. case Ni5Al, decreases when alloyed than clusters, which originate effective charge transferring atoms. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010
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