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12 Perspectives
(2) Perturbation to the Hamiltonian by undercoordination-induced bond contraction, by hetero-coordination-induced bond nature alteration, and the associate
subjective polarization of the nonbonding electrons shift intrinsically all energy
levels of a substance cooperatively in the same direction but at different extents.
The highest energy level, or the outermost electronic orbit, shifts most.
(3) BOLS-NEP notion formulates adequately the bond-energy-electron attribute
of the irregularly-coordinated systems based on the Tight-Binding convention.
One needs only care the V cryst (r) perturbation at equilibrium without bothering
the Bloch wavefunction or the particular shape of the V cryst (r) in examination.
(4) The energy level of an isolated atom, E ν (0), is the reference for the CLS shift.
Local densification and quantum entrapment shifts globally positively energy
levels while polarization of the nonbonding electrons by the densely entrapped
bonding electrons screens and splits the crystal potential and hence offsets the
entrapped states negatively.
(5) The conventional “initial-final states” relaxation and “surface charging” exist
throughout the course of measurement, which could be minimized in numerical
calibration particularly in the ZPS processing.
(6) The BOLS-NEP enhanced capabilities of APECS, VLEED, ZPS, STS/M,
UPS, APECS and XAS for quantitative information on the local bonding and
electronic dynamics.
Most strikingly, being extremely sensitive to a tiny change of atomic CN or chemical condition, ZPS resolves directly the desired information without needing any
approximation or assumption, which is beyond the scope of available approaches.
ZPS discriminates the DOS gain from its loss due to interface and skin conditioning
with high sensitivity. The ZPS is particular of use in purifying energy states in the
following situations:
(1) Surface reconstruction exhibits slight CN difference between different patterns
such as the Rh(110)-(1 × 2) and the (1 × 1) + (1 × 2) skins. The former
corresponds to situation of every other row missing and the latter every other
pairing-raw missing;
(2) Surface contamination, chemisorption, and catalytic reaction (O on Re skins
in, O, N, H contamination and cluster size variation of ZnO) enhances the
coordination effect on surface charge distribution;
(3) Surface roughening (such as SrTiO 3 skin, HOPG plasma etching and SiO 2
mechanical etching) has an important effect on polarization of surface charge;
(4) N and O chemisorption results in four distingct valence states of bonding
(~6 eV), nonbonding lone pairs (~2 eV), ionic holes (~1–3 eV), and antibonding dipoles (>E f ), which reduces the work function and creates band gap of
conductors;
(5) Under- and hetero-coordination effect jointly on the electronic structure and the
catalytic performance of TiO 2 and the band gap and core level shift of ZnO;
(6) Electron and phonon spectroscopic confirmed the supersolid states of the confined and hydrating water. Polarization by molecular undercoordination and
12 Perspectives
(2) Perturbation to the Hamiltonian by undercoordination-induced bond contraction, by hetero-coordination-induced bond nature alteration, and the associate
subjective polarization of the nonbonding electrons shift intrinsically all energy
levels of a substance cooperatively in the same direction but at different extents.
The highest energy level, or the outermost electronic orbit, shifts most.
(3) BOLS-NEP notion formulates adequately the bond-energy-electron attribute
of the irregularly-coordinated systems based on the Tight-Binding convention.
One needs only care the V cryst (r) perturbation at equilibrium without bothering
the Bloch wavefunction or the particular shape of the V cryst (r) in examination.
(4) The energy level of an isolated atom, E ν (0), is the reference for the CLS shift.
Local densification and quantum entrapment shifts globally positively energy
levels while polarization of the nonbonding electrons by the densely entrapped
bonding electrons screens and splits the crystal potential and hence offsets the
entrapped states negatively.
(5) The conventional “initial-final states” relaxation and “surface charging” exist
throughout the course of measurement, which could be minimized in numerical
calibration particularly in the ZPS processing.
(6) The BOLS-NEP enhanced capabilities of APECS, VLEED, ZPS, STS/M,
UPS, APECS and XAS for quantitative information on the local bonding and
electronic dynamics.
Most strikingly, being extremely sensitive to a tiny change of atomic CN or chemical condition, ZPS resolves directly the desired information without needing any
approximation or assumption, which is beyond the scope of available approaches.
ZPS discriminates the DOS gain from its loss due to interface and skin conditioning
with high sensitivity. The ZPS is particular of use in purifying energy states in the
following situations:
(1) Surface reconstruction exhibits slight CN difference between different patterns
such as the Rh(110)-(1 × 2) and the (1 × 1) + (1 × 2) skins. The former
corresponds to situation of every other row missing and the latter every other
pairing-raw missing;
(2) Surface contamination, chemisorption, and catalytic reaction (O on Re skins
in, O, N, H contamination and cluster size variation of ZnO) enhances the
coordination effect on surface charge distribution;
(3) Surface roughening (such as SrTiO 3 skin, HOPG plasma etching and SiO 2
mechanical etching) has an important effect on polarization of surface charge;
(4) N and O chemisorption results in four distingct valence states of bonding
(~6 eV), nonbonding lone pairs (~2 eV), ionic holes (~1–3 eV), and antibonding dipoles (>E f ), which reduces the work function and creates band gap of
conductors;
(5) Under- and hetero-coordination effect jointly on the electronic structure and the
catalytic performance of TiO 2 and the band gap and core level shift of ZnO;
(6) Electron and phonon spectroscopic confirmed the supersolid states of the confined and hydrating water. Polarization by molecular undercoordination and