220
A. V. Pomogaeva and A. Y. Timoshkin
0
-74
-114
-110
+158
+107
+93
-139
-173
-183
+161
+117
+104
-188
-221
-249
2
1a
11
TS11
TS12
TS13
12
13
+189
+136
+146
0
100
200
300
-400
-100
-200
-300
ΔE 0 , kJ mol -1
Fig. 6.10 Reaction profile for bimolecular reaction of [Me 2 AlNH 2 ] 3 to [Me 9 Al 6 N 6 H 9 ]. Relative
energies (in kJ mol −1 ) with respect to two isolated [Me 2 AlNH 2 ] 3 . B3LYP/def2-SVP (normal text),
B3LYP-D3/def2-TZVPP//B3LYP/def2-SVP (in italics), and M06-2X/def2-TZVPP//B3LYP/def2SVP (in bold) levels of theory. Aluminum atoms are in green, nitrogen in yellow, carbon in
blue, hydrogen in cyan. (From [133] Copyright © 2014 by John Wiley Sons, Inc. Reprinted by
permission of John Wiley & Sons, Inc.)
6.3 Electronic Properties of Ga-N-Based Needle-Shaped
Oligomers
6.3.1 Background of Ga-N-Based Needle-Shaped Oligomers
Confinement effect of nanÑscaled semiconducting systems provides a link between
properties of bulk semiconductors and those of discrete molecules. It makes
nanoparticles attractive as fundamental building blocks for extremely small circuits.
Polarization properties of semiconducting quantum dots [134], generation of entangled photons [135, 136], and decoupling of quantum effects on excitation make
nanoparticles widely applicable in physical, chemical, and medical nanoengineering
[137].
One-dimensional nanostructures, like nanowires and nanotubes, have their own
unique properties [138]. Ga-N-based nanosystems are among the most popular
for nanoengineering due to their high chemical and temperature stability. Ga-N-