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Indexed by:期刊论文

Date of Publication:2016-08-01

Journal:JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

Included Journals:SCIE、EI、Scopus

Volume:16

Issue:8

Page Number:8067-8074

ISSN No.:1533-4880

Key Words:Aluminum Cluster; Genetic Algorithm; Structure; Photoelectron Spectrum

Abstract:Genetic algorithm combined with density functional theory (DFT) calculations is used to explore the size evolution of structural and electronic properties of anionic aluminum cluster (Al-n(-) with n = 2-35) in terms of their ground-state structures, binding energies, second order differences of total energies, HOMO-LUMO gaps, and photoelectron spectra. The lowest-energy structures of smallest Al-5(-) clusters (n <= 5) are planar, while three dimensional configurations dominate for n >= 6. The icosahedron of Al-13(-) and double icosahedrons of Al-19(-) are found as the core for the growth motif of aluminum clusters. For n = 20-24, a competition between double icosahedrons and fragments of fcc crystal is found. As the cluster size exceeds 25, the lowest-energy structures tend to adopt layered structure with fcc-like packing. We also simulated photoelectron spectra and vertical detach energies of Al-n(-) and reproduced the experimental data rather well, confirming the reliability of our theoretical results.