Geometric and electronic structures of Mon(n-2-13)and MonC(n=1-12)clusters
Combined with the genetic algorithm and CALYPSO software,the geometrical and electronic struc-tures of the ground states of Mon(n=2-13)and MonC(n=1-12)clusters were studied in detail by density functional theory.The average bond length,average binding energy,second-order difference energy,splitting energy and Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital(HOMO-LUMO)of the ground state structure were calculated to investigate the stability of the ground state structure with respect to the total atomic number.The calculated results showed that the stability of the ground-state structures of Mon clus-ters could be improved by doping with individual C atoms.The second-order differential energy and splitting energy of the clusters were combined to show that the stability of Mon clusters is higher at n=6 and 9,and that of MonC clusters is higher at n=4,7 and 10.
Density functional theoryMon clusterMonC clusterGround state structureElectronic property
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