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surfa...Figure 4.23 (a) A slightly distorted fullerene structure of Ta@Si₁₆, (b) Cl ...

      5 Chapter 5Figure 5.1 The Kohn–Sham states of the group 3 clusters of seven atoms are s...

      6 Chapter 6Figure 6.1 (a) Electronic shell structure of magic Na₄₀ cluster. (b) EAs of ...Figure 6.2 Annual numbers of crystals datasets for (a) coinage‐metal MPCs, (...Figure 6.3 Schematic representation of size effects on spherical jellium pot...Figure 6.4 Size‐dependent (a) optical absorption profiles and (b) optical ba...Figure 6.5 Schematic representation of the effects of anionic charge on the ...Figure 6.6 Schematic representation of heterometal doping to Au superatom....Figure 6.7 Optimized structures and the corresponding energy diagrams of (a)...Figure 6.8 Schematic representation of jellium potentials before and after d...Figure 6.9 Series of superatomic molecules of Au ₁₁ (7e) and Au ₁₃ (7/8e) wi...Figure 6.10 Energy diagram of the SOs for (a) Au ₂₃ (14e) and (b) Au ₂₀ (14e)....Figure 6.11 CD spectra of (a) [Au₁₁(R/S‐DIOP)₄Cl₂]⁺ and (b) [Au₈(R/S‐BINAP)₃ Figure 6.12 (a) Atomic structure of anisotropic Au ₁₃ (8e) observed in [Au₂₃(SFigure 6.13 Schematic illustration of the preparation and size‐focusing stra...Figure 6.14 (a) Optical spectra of size‐selected Au _x (SG) _y before (0 hour) an...Figure 6.15 (a, b) SEC separation of Au₅₅(SC₁₈H₃₇)₃₂ and Au₃₈(SC₁₈H₃₇)₂₄ in ...Figure 6.16 (a, b) Reverse‐phase HPLC separation of a series of Au _x (SR) _y clu...Figure 6.17 Separation of enantiomers of Au₃₈(PET)₂₄. (a) Chiral HPLC chroma...Figure 6.18 PAGE separation of (a) Au _x (SG) _y , (b) Au _x (SPG) _y , (c) Au _x (mMBA) _y , ...Figure 6.19 (a) Time course of the abundance of each reaction intermediate i...Figure 6.20 (a) A schematic image, (b) mass analysis, (c) HRTEM image, and (...Figure 6.21 (a) Schematic illustration of the synthesis of Au:PVP using a mi...Figure 6.22 Schematic illustration of the four modes of AGRs.Figure 6.23 Formation of hydrogen‐containing Au‐based superatom and its tran...Figure 6.24 Examples of fusion reactions of preformed MPCs. Color codes: yel...Figure 6.25 Luminescent properties in chemically modified Au superatoms depe...Figure 6.26 Examples of LEIST and reversible LEIST of (a) Au MPC and (b) Ag ...Figure 6.27 Hydride‐mediated surface transformation reactions. Color codes: ...

      7 Chapter 7Figure 7.1 A schematic representation of the electron states in bulk metal (...Figure 7.2 Shell structure of noninteracting fermions in an infinite spheric...Figure 7.3 Left: Ground‐state densities of electron cluster from two to eigh...Figure 7.4 Visualization of ligand‐stabilized metal nanoclusters composed of...Figure 7.5 Superatom analysis: angular momentum weights for Kohn–Sham orbita...Figure 7.6 The atomic structure of Ag₄₄(SPhF₂)₃₀ ⁴⁻. (a) Full structure...Figure 7.7 (top left): measured PE spectra of Ag₄₄(SPhF₂)₃₀ ⁴⁻ using tw...Figure 7.8 Predicted structure of the Au₁₄₄(SR)₆₀ cluster. (a)–(c) Show the ...Figure 7.9 (a) Projected density of electron states (PDOS) within the Au₁₁₄ ...Figure 7.10 Co‐crystal structure of (AuAg)₂₆₇·(AuAg)₄₅. (a) The total struct...Figure 7.11 (a) Buckyball‐shaped (AuAg)₂₆₇ nanoparticle. (b) Layered ABCAC p...Figure 7.12 Calculated electronic structures of (AuAg)₂₆₇ and (AuAg)₄₅. (a) ...Figure 7.13 Correlation between the binding energy of O₂ to partially protec...Figure 7.14 (a) HOMO and LUMO states of the fully protected Au₁₁(PH₃)₇Cl₃ cl...Figure 7.15 (a) The model structure of Au₁₁L₅(O₂)₃ complex; (b) Solvent‐acce...Figure 7.16 A schematic representation of functionalization of Au₁₀₂(p‐MBA)₄...Figure 7.17 TEM images of enteroviruses. (a) CVB3 incubated with functionali...Figure 7.18 End configurations of directed molecular dynamics (MD) simulatio...Figure 7.19 Atomic structure of the cluster polymer, where the basic unit is...Figure 7.20 DFT‐computed electronic DOS of the cluster polymer crystal. The ...Figure 7.21 (a) A single crystal of (AuAg)₃₄ cluster polymers (top) and the ...

      8 Chapter 8Figure 8.1 (a) Cohesive energy per C₆₀ as a function of C₆₀‐C₆₀ inter‐cluste...Figure 8.2 (a) The energetically optimized hexagonal structure of C₆₀ monola...Figure 8.3 (a) The AR‐2PPE obtained energy diagram of the 2D ML‐C₆₀, in whic...Figure 8.4 (a) The building block C₆₀ in the single hexagonal C₆₀ layer (sev...Figure 8.5 The structural models of three 2D C₆₀ polymers with different int...Figure 8.6 The optimized atomic structure of Hexa‐C₂₀ from (a) top and (b) s...Figure 8.7 (a) The optimized atomic structure of C₂₆ cluster. (b) Initial st...Figure 8.8 The optimized structures of (a) C₃₂‐graphene and (b) C₃₆‐filled CFigure 8.9 (a) Geometric structures of fullerene C₃₆, (b) top view of 2D C₃₆ Figure 8.10 STM images recorded at sample voltages between 2 and 2.2 V of C₆...Figure 8.11 (a) STM images of the C₆₀‐ML on the Cu(111) surface. (b) High‐re...Figure 8.12 Atomic structures of the fully optimized V@Si₁₂‐assembled sheets...Figure 8.13 (a) Top and (b) side views of the optimized structure of Zr@Si₁₂ Figure 8.14 The atomic structures of four possible TMSi₁₂ assembled 2D cryst...Figure 8.15 MM variation of the isolated TM atoms, TM@Si₁₂ clusters as well ...Figure 8.16 Optimized self‐assembled 2D hexagonal structures of Ta@Si₁₆. (a)...Figure 8.17 Stable immobilization of Ta@Si₁₆ clusters onto C₆₀‐terminated su...Figure 8.18 Ta@Si₁₆/C₆₀ structures: (a) dot‐contact structure [dot‐C₆₀‐2D (t...Figure 8.19 Schematic diagram of (a) optical absorption spectra and (b) work...Figure 8.20 Initial and optimized geometries of Cd₆Se₆ cluster assembly, for...Figure 8.21 Dynamical and thermal stability of Cd₆Se₆ cluster assembly for t...Figure 8.22 (a) Total DOS and (b) PDOS of type‐2 Cd₆Se₆ cluster‐assembled bi...Figure 8.23 (a) The atomic structure of 2D graphene‐like sheet assembled by ...Figure 8.24 The atomic structure of 2D Mg₇ monolayer. (a) The corresponding ...Figure 8.25 Structure of 2D (a) Pt₉, (b) Au₉, and (c) Au₁₈Pt₁₈. Black box in...Figure 8.26 Spin‐resolved PDOSs of (a) red‐circled Pt atom in 2D‐Pt₉ and (b)...Figure 8.27 (a) Optimized structure of the hexameric species [Ge₉R]₆ ⁶⁻ Figure 8.28 (a) Atomic structure and (b) electronic band structure of 2D Na₂ Figure 8.29 Crystal structure and exfoliation of the 2D vdW solid Re₆Se₈Cl₂....Figure 8.30 (a) AFM image of monolayers drop‐cast on a sapphire substrate. (...Figure 8.31 Structure of Tet _2D from SCXRD: square sheets in the crystalline ...

      9 Chapter 9Figure 9.1 FE switching of hydroxylized (a) transition‐metal molecular SNWs,...Figure 9.2 FE switching pathway of (a) isolated M@C₆₀ fixed on the substrate...Figure 9.3 Geometric structures of super‐cations and FE switching of (a) (H₅ Figure 9.4 (a) ZB structure, superalkali cations, and superhalogen anions; (...Figure 9.5 (a) FE switching of NH₄MX₄/PH₄MX₄. (b) Triferroic switching of PH

      10 Chapter 10Figure 10.1 (a) Geometry of C₆₀ fullerene. (b) Geometry of fcc‐C₆₀ solid....Figure 10.2 The HOMO and LUMO (c.a. 2 eV above) of neutral C₆₀ (Left) and tw...Figure 10.3 (a) Calculated band structures of fcc‐C₆₀ using (a) GW and (b) n...Figure 10.4 Experimental phase diagram for fcc A₃C₆₀ (A = K, Rb, Cs). Copyri...Figure 10.5 TaSi₁₆ superatom monolayer on C₆₀‐terminated surface.Figure 10.6 Ball and stick model of K⁺MnO₄ ⁻ crystal.Figure 10.7 Efficiency of different solar cells.Figure 10.8 Crystal structure of CH₃NH₃PbX₃ perovskites (X = I, Br, and/or C...Figure 10.9 Degradation mechanism of CH₃NH₃PbI₃ exposed to moisture. The bal...Figure 10.10 Ionic radius ratio and the bandgaps of hybrid perovskites again...Figure 10.11 Crystal structures of (a) BA₂MI₄ and (b) BA₂M(BH₄)₄ (M = Ge, Sn...Figure 10.12 (a) Cluster model of 2D hybrid perovskite. The organic chains o...Figure 10.13 Optimized geometries of anions of four potential candidates for...Figure 10.14 (a) Unit cell of the optimized ground state of Li₃O(BH₄).

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