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Study of Ga7As7 cluster and its ions

Jiansong Yang, Fan Tang, Bao-xing Li

We have investigated the structures and stabilities of Ga7As7 cluster and its ions in detail using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) calculations. The lowest energy structure for neutral cluster is found. Our calculations suggest that some ionic structures are different from that of the corresponding neutral cluster. They depend on the amount of charge. The structural distortions of the ion clusters result from the electrostatic repulsion among the charged atoms.