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).