TY - JOUR
AU1 - Yin, Yue-Hong
AU2 - Chen, Jing
AB - Mo13 is a magic number cluster of Mon and can effectively activate N2 in ammonia synthesis, but its ground-state structure is not determined. The possible stable isomers of Mo13 are obtained by using global searching method (genetic algorithm) and further optimized at the level of BP86/def2-TZVP. The results indicate that Mo13 prefers to adopt open or layer-type structures due to the stronger 4d-5 s orbital hybridization. The most stable structure of Mo13 is a seriously deformed icosahedron and it is nearly degenerated in energies with the isomer of cage-like one. Both these two isomers are with high stabilities, and thus the electronic structures, bonding characters, spectral properties, reactive activities and the external filed response for these two isomers are systematically explored. This work provides many important information for distinguishing these two isomers.
TI - Two Quasi-Degenerate Isomers of Mo13
JF - Journal of Cluster Science
DO - 10.1007/s10876-023-02432-9
DA - 2023-11-01
UR - https://www.deepdyve.com/lp/springer-journals/two-quasi-degenerate-isomers-of-mo13-rH4Cl4jCeO
SP - 2835
EP - 2845
VL - 34
IS - 6
DP - DeepDyve
ER -