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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 C₆H_{6 − x}...Figure 2.20 Ground state geometries of neutral and anionic C₅BH_{6 − 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 C₆H_{6 − x} ...Figure 2.26 Ground state geometries of neutral and anionic C₅BH_{6 − x} ...Figure 2.27 Electron affinities of BC₅H_{6 − 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 I_h 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)⁻ (C_2v‐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 C_3h 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) L_2,3 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 (I_h 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

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