Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In thi...Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In this study,the crystal structure analysis by particle swarm optimization(CALYPSO)approach is used for the global minimum search,which is followed by first-principles calculations,to detect an obvious dimerization tendency in Mo_(n)(n=2-18)clusters when the 4s and 4p semicore states are not regarded as the valence states.Further,the clusters with even number of atoms are usually magic clusters with high stability.However,after including the4 s and 4 p electrons as valence electrons,the dimerization tendency exhibits a drastic reduction because the average hybridization indices H_(sp),H_(sd),and H_(pd) are reduced significantly.Overall,this work reports new ground states of Mo_(n)(n=11,14,15)clusters and proves that semicore states are essential for Mo_(n) clusters.展开更多
基金supported by the National Natural Science Foundation of China (No.11404098 and No.11604082)the Student Research Training Program of Henan University of Science and Technology(WLSRTP201911)
文摘Owing to the unique structural,electronic,and physico-chemical properties,molybdenum clusters are expected to play an important role in future nanotechnologies.However,their ground states are still under debate.In this study,the crystal structure analysis by particle swarm optimization(CALYPSO)approach is used for the global minimum search,which is followed by first-principles calculations,to detect an obvious dimerization tendency in Mo_(n)(n=2-18)clusters when the 4s and 4p semicore states are not regarded as the valence states.Further,the clusters with even number of atoms are usually magic clusters with high stability.However,after including the4 s and 4 p electrons as valence electrons,the dimerization tendency exhibits a drastic reduction because the average hybridization indices H_(sp),H_(sd),and H_(pd) are reduced significantly.Overall,this work reports new ground states of Mo_(n)(n=11,14,15)clusters and proves that semicore states are essential for Mo_(n) clusters.
