Quantum mechanical modeling of Zn‐based spinel oxides: Assessing the structural, vibrational, and electronic properties

2020 ◽  
Vol 120 (22) ◽  
Author(s):  
Marisa C. Oliveira ◽  
Renan A. P. Ribeiro ◽  
Elson Longo ◽  
Mauricio R. D. Bomio ◽  
Sergio R. Lázaro
Keyword(s):  
Electronic Properties ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Spinel Oxides

STRUCTURE, STABILITY, AND ELECTRONIC PROPERTIES OF LARGE FULLERENES

1993 ◽  
Vol 07 (26) ◽  
pp. 4305-4329 ◽  
Author(s):  
C.Z. WANG ◽  
B.L. ZHANG ◽  
K.M. HO ◽  
X.Q. WANG
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Relative Stability ◽  
Chemical Reactivity ◽  
Structure Stability ◽  
Quantum Mechanical ◽  
Efficient Scheme ◽  
Ground State Structures ◽  
Fullerene Clusters

The recent development in understanding the structures, relative stability, and electronic properties of large fullerenes is reviewed. We describe an efficient scheme to generate the ground-state networks for fullerene clusters. Combining this scheme with quantum-mechanical total-energy calculations, the ground-state structures of fullerenes ranging from C 20 to C 100 have been studied. Fullerenes of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. In addition to the energies, the fragmentation stability and the chemical reactivity of the clusters are shown to be important in determining the abundance of fullerene isomers.

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