2023
DOI: 10.1088/1674-1056/acae75
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Predicting novel atomic structure of the lowest-energy Fe n P13–n (n = 0–13) clusters: A new parameter for characterizing chemical stability

Abstract: In this study, a series of novel atomic structure of lowest-energy FenP13-n (n=0-13) clusters via density functional theory (DFT) calculations and an unbiased structure search using Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) code. Our research results show that the global minimum geometry structure of neutral Fe13-nPn (n=0–6) clusters tend to form cage structures but the lowest-energy Fe13-nPn (n=7– 13) clusters are gradually evolution from a cage structure to a chain shape geometric s… Show more

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References 31 publications
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