function of distance between two Na atoms. Th...Figure 2.4 Ground‐state geometry of Na20.Figure 2.5 Molecular orbitals and energy levels of neutral Na20 cluster. The...Figure 2.6 Reaction between two Na8 clusters in vacuum. (a) Time evolution o...Figure 2.7 The initial (left) and the final (right) configuration of the col...Figure 2.8 (a) Structure and super atomic‐molecule models of Au20 (TAu4). (b...Figure 2.9 Direct atomic imaging and dynamical fluctuations of the tetrahedr...Figure 2.10 Q(M) versus η (X = F, Cl, Br, I) for (a) MX (M = Al11–Al15,...Figure 2.11 Initial crystal structure for (a) body‐centered‐cubic (bcc), (b)...Figure 2.12 Electron affinity of coinage metal atoms decorated with F.Figure 2.13 Electron affinity (EA) of Au(BO2) n as a function of n (black lin...Figure 2.14 Al(BH4)3 (left panel) and KAl(BH4)4 (right panel).Figure 2.15 (a)–(e) are the globally optimized geometries for M(CN)4 0,1−,2−...Figure 2.16 (a) Isolated (CH3)4N+Al13 − cluster. (b) Optimized body‐cen...Figure 2.17 (a)–(c) are the optimized geometries for MAu12 0,1−,2−...Figure 2.18 Orbital energies of Pu@Pb12 and Pb12 2−. The latter have be...Figure 2.19 Ground state geometries of neutral and anionic C6H6 − x...Figure 2.20 Ground state geometries of neutral and anionic C5BH6 − x...Figure 2.21 Left panel: photoelectron spectra at 355 nm (3.496 eV) for (a) L...Figure 2.22 Geometry of B12H12 2−.Figure 2.23 PES spectrum of Al4H6 anion (left panel) and mass spectra of Al4 Figure 2.24 Optimized structure of (a) Sn12 −, (b) Sn12 2−, and (c...Figure 2.25 Ground state geometries of neutral and anionic C6H6 − x ...Figure 2.26 Ground state geometries of neutral and anionic C5BH6 − x ...Figure 2.27 Electron affinities of BC5H6 − x (CN) x , x = ...Figure 2.28 Equilibrium geometries of (a) neutral and (b) anionic Mn[BC5(CN)Figure 2.29 Molecular dynamics simulation of Cr[BC5(CN)6]2 2− cluster....Figure 2.30 Geometry of B12(CN)12 2− with Ih symmetry.Figure 2.31 Optimized geometries of (a) B2C4H6 0,1−,2−, (b) B2C4(...Figure 2.32 BeB11(CN)12 3− (a) geometry, (b) AIMD simulation as a funct...Figure 2.33 (a) Evaluation of the size (r = 9.09 Å) needed for a stable tetr...
3 Chapter 3Figure 3.1 HOMOs for (MgF3)−, (AlF4)−, (SiF5)−, and (PF6)−...Figure 3.2 The equilibrium structures of neutral BF4 and AlF4 superhalogens ...Figure 3.3 Photoelectron spectra of (LiX2)− anions (left) and (NaX2)−...Figure 3.4 Electron detachment energies for the (NaCl2)− superhalogen ...Figure 3.5 Equilibrium structures of selected alternative superhalogen anion...Figure 3.6 Equilibrium structure of the (Al(C6F5)4)− anion and its dou...Figure 3.7 The energy profile for the formation of the (Na(OH)2)− anio...Figure 3.8 The lowest energy isomers of (NaF3)− (C2v‐symmetry, VDE = 7...Figure 3.9 The equilibrium structure of neutral Mg(Mg(BH4)3)3 hyperhalogen (...Figure 3.10 The lowest energy structure of the (Mg3Cl7)− anion.Figure 3.11 The equilibrium structures of C3‐symmetry (H9F10)− and C3h Figure 3.12 The VDE dependence on the number of central atoms (n) for the (H
4 Chapter 4Figure 4.1 (a) Fullerene isomer of Zr@Si16 and (b) Frank‐Kasper (FK) polyhed...Figure 4.2 Mass spectra of groups 3 (anions), 4 (neutral), and 5 (cations) m...Figure 4.3 Interaction energies (left scale) between TiSi n and H2O molecule,...Figure 4.4 Kohn−Sham energy spectra of fullerene type f‐Zr@Si16 and FK‐Ti@SiFigure 4.5 (a) L2,3 X‐ray absorption spectra of size‐selected [VSi n ]+ cluste...Figure 4.6 (a) M@Si16 (M = Cr, Mo, W) capped fullerene structure, (b) Mo@Si1...Figure 4.7 (a) Bicapped tetragonal antiprism for Be@X10 (X = Si, Ge, Sn), Ni...Figure 4.8 Photoelectron spectra of M@Ge16 (M = Sc, Y, Lu, Tb, Ti, Zr, Hf, V...Figure 4.9 Relative reactivity of anionic/neutral/cationic MGe n −/0/+ c...Figure 4.10 Photoelectron spectra of (a) ScSn n , (b) YSn n , (c) TiSn n , (d) ZrS...Figure 4.11 Atomic structures of (a) Al13 − and (b) Au20. (c) and (d) s...Figure 4.12 Atomic structures of (a) W@Au12 (Ih symmetry) (also for Mo@Au12,...Figure 4.13 Structures of small boron clusters. (a) B9 −, (b) Co@B8 −...Figure 4.14 Structures of boron cages. (a) Cr@B20, (b) Mo@B22, and (c) Mo@B2...Figure 4.15 Hydrogenated silicon fullerenes Si16H16 and Si20H20.Figure 4.16 Halide ion templated Si20H20 fullerenes X−@Si20H20 with (a...Figure 4.17 Structures of (a) (CdSe)13 and (b) (CdSe)34 core–cage nanopartic...Figure 4.18 Interaction between superatoms. (a) Zr@Si16 fullerenes and (b) F...Figure 4.19 Interaction between two Si12Be clusters leads to the formation o...Figure 4.20 Representative units used for infinite nanotubes of Si n Be m . (a) ...Figure 4.21 Structures of Si24M4 (M = Mn, Fe, Co, and