The equilibrium geometries, electronic structures and electronic properties of PmSi n (n = 3–10) clusters were systematically investigated using the ABCluster global search technique combined with density functional methods. The results revealed that the most stable structure of neutral PmSi n and their anions can be viewed as replacing a Si atom of the ground state structure of Si n+1 with a Pm atom. The adiabatic electron affinities of PmSi n are evaluated, and they differ little from those of SmSi n and EuSi n . Analyses of HOMO–LUMO gaps showed that introducing Pm atom to Si cluster can significantly improve photochemical reactivity of the cluster. And the improved effects are as good as those of the introducing Sm and Eu atom to Si cluster. The NPA calculations indicated that the 4f electrons of Pm atom in PmSi n (n = 3–10) clusters hardly participate in bonding and provide the total magnetic moments. Dissociation energy (DE) of rare earth metal (REM) atom from the lowest energy structure of REMSi n (n = 3–10) and their anions was calculated. The DEs of PmSi n , SmSi n and EuSi n are nearly identical. The DEs of PmSi n − , SmSi n − and EuSi n − are also nearly equal, and they are smaller than those of HoSi n − and PrSi n − .
Theoretical Chemistry Accounts – Springer Journals
Published: Aug 4, 2017
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