1.3 Scope
15
the sum of both, as conventionally thought. An extension of the Wagner plot enables
the APECS to give information of inter-orbital screening and interatomic charge
transporting during chemical conditioning of the specimen. The NEXAS follows the
same principle of the APECS for the pre-edge energy shift.
Chapters 4–6 present case studies of adatoms, defects, solid skins, chain ends,
terrace edges, atomic clusters, adsorbates, and nanocrystals with derivatives of
local bond length and energy, binding energy density, and atomic cohesive energy
associated with under-coordinated atoms. ZPS purification clarifies that quantum
entrapment dominance of all electrons makes some undercoordinated metals like
Pt adatoms acceptor-like catalysts and the polarization dominance of the valence
electrons makes metals like Rh adatoms donor-like catalysts.
Chapter 7 deals with carbon allotropes including graphene nanoribbons, nanotubes, graphite, and diamond with purification of energy states for graphene
edge, graphite point defect and graphite monolayer skin with determination of the
coordination-resolved bond length and bond energy. This purification clarifies why
Dirac-Fermi polaritons creation prefers sites surrounding point defects and graphene
zigzag edges and why the arm chaired edges are semiconductor like. Only one neighbor short of defect atoms turns the valence electrons from quantum entrapment
dominance at the flat surface to the polarization dominance, showing the resonant
Dirac-Fermion signatures in the STS measurements.
Chapter 8 deals with hetero-junction interfaces and shows that quantum entrapment dominance makes Cu/Pd acceptor-like catalyst while the valence polarization
dominance makes Ag/Pd and Zn/Pd acceptor-like catalyst. The stronger interface
polarization and the high interface energy density enabled Be/W alloy capable of
protecting nuclear thermal radiation effectively. Examination of the Si, Ge, C, Sn,
Cu interface binding energies, revealed that entrapment dominance increases the
interface mechanical strength and polarization does it contrastingly.
Chapter 9 features the electronic structures of C, N, O chemisorption induced
valence DOS of bonding states, nonbonding lone pairs, ionic holes, and antibonding
dipoles. The derived DOS features are detectable using STS (around E F ), IPES
(inverse PES, E > E F ), and PES (E < E F ). New bond formation also modifies the
crystal potential and hence results in further core-level entrapment.
Chapter 10 discusses the coupling effect of under- and hetero-coordination on
the band gap, electroaffinity, work function, photocatalytic ability of defected TiO 2
and ZnO nanocrystals. Defects improve the photocatalytic ability of TiO 2 by band
gap and work function reduction and by carrier life elongation and electroaffinity
elevation. Size reduction turns the ZnO 2 crystals from the entrapment dominance to
the polarization dominance at a critical size of 8 nm across. The electroaffinity refers
to separation between the vacuum level and the conduction band bottom edge, which
describes ability of a specimen to keep an electron caught from other specimen. The
work function is the separation between the vacuum level and the top edge of the
conduction band, which features the ability of an electron escspe from the specimen.
Chapter 11 shows the STM/S, XPS, XAS, SFG, DPS, ultrafast UPS, and ultrafast FTIR observation and quantum theory calculation spectral evidence for the
bond−electron−phonon correlation in the confined and the hydrating water that
15
the sum of both, as conventionally thought. An extension of the Wagner plot enables
the APECS to give information of inter-orbital screening and interatomic charge
transporting during chemical conditioning of the specimen. The NEXAS follows the
same principle of the APECS for the pre-edge energy shift.
Chapters 4–6 present case studies of adatoms, defects, solid skins, chain ends,
terrace edges, atomic clusters, adsorbates, and nanocrystals with derivatives of
local bond length and energy, binding energy density, and atomic cohesive energy
associated with under-coordinated atoms. ZPS purification clarifies that quantum
entrapment dominance of all electrons makes some undercoordinated metals like
Pt adatoms acceptor-like catalysts and the polarization dominance of the valence
electrons makes metals like Rh adatoms donor-like catalysts.
Chapter 7 deals with carbon allotropes including graphene nanoribbons, nanotubes, graphite, and diamond with purification of energy states for graphene
edge, graphite point defect and graphite monolayer skin with determination of the
coordination-resolved bond length and bond energy. This purification clarifies why
Dirac-Fermi polaritons creation prefers sites surrounding point defects and graphene
zigzag edges and why the arm chaired edges are semiconductor like. Only one neighbor short of defect atoms turns the valence electrons from quantum entrapment
dominance at the flat surface to the polarization dominance, showing the resonant
Dirac-Fermion signatures in the STS measurements.
Chapter 8 deals with hetero-junction interfaces and shows that quantum entrapment dominance makes Cu/Pd acceptor-like catalyst while the valence polarization
dominance makes Ag/Pd and Zn/Pd acceptor-like catalyst. The stronger interface
polarization and the high interface energy density enabled Be/W alloy capable of
protecting nuclear thermal radiation effectively. Examination of the Si, Ge, C, Sn,
Cu interface binding energies, revealed that entrapment dominance increases the
interface mechanical strength and polarization does it contrastingly.
Chapter 9 features the electronic structures of C, N, O chemisorption induced
valence DOS of bonding states, nonbonding lone pairs, ionic holes, and antibonding
dipoles. The derived DOS features are detectable using STS (around E F ), IPES
(inverse PES, E > E F ), and PES (E < E F ). New bond formation also modifies the
crystal potential and hence results in further core-level entrapment.
Chapter 10 discusses the coupling effect of under- and hetero-coordination on
the band gap, electroaffinity, work function, photocatalytic ability of defected TiO 2
and ZnO nanocrystals. Defects improve the photocatalytic ability of TiO 2 by band
gap and work function reduction and by carrier life elongation and electroaffinity
elevation. Size reduction turns the ZnO 2 crystals from the entrapment dominance to
the polarization dominance at a critical size of 8 nm across. The electroaffinity refers
to separation between the vacuum level and the conduction band bottom edge, which
describes ability of a specimen to keep an electron caught from other specimen. The
work function is the separation between the vacuum level and the top edge of the
conduction band, which features the ability of an electron escspe from the specimen.
Chapter 11 shows the STM/S, XPS, XAS, SFG, DPS, ultrafast UPS, and ultrafast FTIR observation and quantum theory calculation spectral evidence for the
bond−electron−phonon correlation in the confined and the hydrating water that