Reduction of Dimerization Tendency Due to the Decrease in Hybridization Index by Inclusion of 4s and 4p Semicore States As Valence States in Mon (N=2-18) Clusters: A First-Principles Study
CHINESE JOURNAL OF CHEMICAL PHYSICS（2021）
Key words
Density functional theory,First-principles calculations,Mo clusters,Hybridization indices,4s and 4p Semicore states
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