A density functional theory study on the structural and electronic properties of PbxSbySez (x + y + z = 2, 3) clusters
2018 ◽
Vol 32
(03)
◽
pp. 1850024
Keyword(s):
The structural and electronic properties of neutral ternary PbxSbySez clusters (x + y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. Depending on being binary or ternary cluster and composition, the most energetic structures have singlet, doublet or triplet ground states, and trimers prefer to form isosceles, equilateral or scalene triangle structure.
2021 ◽
Vol 1951
(1)
◽
pp. 012010
2019 ◽
Vol 18
◽
pp. e00354
◽
2005 ◽
Vol 16
(02)
◽
pp. 271-280
2020 ◽
Vol 22
(42)
◽
pp. 24471-24479
◽
2012 ◽
Vol 9
(6)
◽
pp. 837-850
◽
2019 ◽
Vol 21
(21)
◽
pp. 11168-11174
◽
Structural and electronic properties of InmSen microclusters: density functional theory calculations
2001 ◽
Vol 542
(1-3)
◽
pp. 101-105
◽
Structural and Electronic Properties of GamSen Microclusters: Density Functional Theory Calculations
2009 ◽
Vol 6
(4)
◽
pp. 908-920
◽