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- W2548922645 abstract "The geometry structures and stability properties of MgP(subscript n)(n=1~10) clusters have been systematically investigated by density functional approach at B3LYP/6-311G level. Based on the ground state structures, the stability of the clusters were analyzed by calculating average binding energy, shortest bond length, fragmentation energy and second difference in energy. And the results indicate that the Mg atom in the MgP(subscript n) clusters is not concaved in the P clusters, when n≥4, the ground state structures of MgP(subscript n) clusters can be viewed as a P atom substituted by a Mg atom in the pure P clusters. It is found that the average binding energy and the shortest bond length of Mg-P can he used to describe the stabilities change of MgP(subscript n)(n=1~10) clusters, and the clusters MgP(subscript n)(n=2,4) are more stable than neighboring ones. In addition, compared with pure phosphorus clusters, a universal decrease of symmetry and stability of MgP(subscript n)(n=1~10) clusters are found." @default.
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- W2548922645 date "2008-03-16" @default.
- W2548922645 modified "2023-09-23" @default.
- W2548922645 title "MgP(下标 n)(n=1~10)团簇的最低能量结构与稳定性的密度泛函研究" @default.
- W2548922645 hasPublicationYear "2008" @default.
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