1 Theoretical Chemistry for Advanced Nanomaterials: Computational. . .
13
Fig. 1.12 Selected molecular
orbitals related to conducting
oxide ion in LaAlO 3
perovskite. (Reprinted by
permission from Springer
Nature Singapore Pte Ltd.,
[17], COPYRIGHT (2018).
BHHLYP calculation was
performed for La 2 Al 4 O 3
model by using GAMESS
[35]. When oxide ion is
allocated at diagonal centre,
oxide ion forms covalent
bonding with both lanthanum
atoms)
Orbital energy
MO72
(-3.1792)
MO75
(-2.8998)
MO78
(-2.8801)
MO81
(-2.5463)
MO82
(-2.5192)
MO83
(-2.5103)
La
La
O
O
O
Protonpumping
Three-dimensional
OH rotation
Three-dimensional
OH rotation
Protonpumping
Protonpumping
H
H
H
Three-dimensional
OH rotation
H
Fig. 1.13 Schematic figure of nanoscale proton-conduction in LaAlO 3 perovskite. (Reprinted by
permission from Springer Nature Singapore Pte Ltd., [17], COPYRIGHT (2018). Black and white
circle denote aluminium and oxygen, respectively)
13
Fig. 1.12 Selected molecular
orbitals related to conducting
oxide ion in LaAlO 3
perovskite. (Reprinted by
permission from Springer
Nature Singapore Pte Ltd.,
[17], COPYRIGHT (2018).
BHHLYP calculation was
performed for La 2 Al 4 O 3
model by using GAMESS
[35]. When oxide ion is
allocated at diagonal centre,
oxide ion forms covalent
bonding with both lanthanum
atoms)
Orbital energy
MO72
(-3.1792)
MO75
(-2.8998)
MO78
(-2.8801)
MO81
(-2.5463)
MO82
(-2.5192)
MO83
(-2.5103)
La
La
O
O
O
Protonpumping
Three-dimensional
OH rotation
Three-dimensional
OH rotation
Protonpumping
Protonpumping
H
H
H
Three-dimensional
OH rotation
H
Fig. 1.13 Schematic figure of nanoscale proton-conduction in LaAlO 3 perovskite. (Reprinted by
permission from Springer Nature Singapore Pte Ltd., [17], COPYRIGHT (2018). Black and white
circle denote aluminium and oxygen, respectively)