176
8 Hetero-Coordinated Interfaces
Both Cu 3d and Si 2p show polarization dominance in the Cu/Si alloy but the Cu 3d
and Sn 3d show entrapment dominance in the Cu/Sn alloy. One can hardly predict
how the energy levels change when they are subject to hetero-coordination without
experimental verification.
8.6 Summary
An extension of the BOLS-NEP-ZPS spectrometrics has correlated the interface
energetics to the interatomic bonding from the perspective of bond-energy-electron
correlation and Hamiltonian perturbation. ZPS identifies readily quantum entrapment
or polarization in the alloying interfaces. Interface entrapment makes the Cu/Pd a
p-type catalyst while polarization makes Ag/Pd and Zn/Pd n-type catalysts. The high
energy density and the polarization entitle the Be/W to protect nuclear irradiation.
The combination of C, Si. Ge, Sn and Cu for alloys can modulate the interface stress
unexpectedly. The following summarizes ZPS enabled findings of interfaces:
1. The concepts of energy-density-gain per unit volume and cohesive-energyremnant per atom are essential to classify the interface energetics and their
responsibilities.
2. Bond nature alteration and charge sharing determine the interfacial energetics,
which follows unessentially the general rule of electronegativity difference.
3. BOLS-NEP-ZPS allows determination of the interface bond energy, energy density, cohesive energy, and free energy, at the atomic scale, which is beyond the
scope of existing approaches.
4. The interface potential modulation due to bond order distortion and bond nature
alteration perturbs essentially the Hamiltonian and hence leads to the BE shifts
and the associated functionalities.
The accuracy of estimation is strictly subject to the measurement. Other factors
such as materials purity, defect concentration, and testing techniques may render the
accuracy of the derived E v (0) and E v (I) values. The concepts of interface quantum entrapment and polarization are essential for understanding the bonding and
electronic behavior of hetero-coordinated atoms at the interface region or nearby
impurities.
References
1. C.Q. Sun, Relaxation of the chemical bond. Springer Ser. Chem. Phys. 108, 807pp (2014)
(Heidelberg: Springer-Verlag)
2. J.A. Rodriguez, D.W. Goodman, The nature of the metal-metal bond in bimetallic surfaces.
Science 257(5072), 897–903 (1992)
8 Hetero-Coordinated Interfaces
Both Cu 3d and Si 2p show polarization dominance in the Cu/Si alloy but the Cu 3d
and Sn 3d show entrapment dominance in the Cu/Sn alloy. One can hardly predict
how the energy levels change when they are subject to hetero-coordination without
experimental verification.
8.6 Summary
An extension of the BOLS-NEP-ZPS spectrometrics has correlated the interface
energetics to the interatomic bonding from the perspective of bond-energy-electron
correlation and Hamiltonian perturbation. ZPS identifies readily quantum entrapment
or polarization in the alloying interfaces. Interface entrapment makes the Cu/Pd a
p-type catalyst while polarization makes Ag/Pd and Zn/Pd n-type catalysts. The high
energy density and the polarization entitle the Be/W to protect nuclear irradiation.
The combination of C, Si. Ge, Sn and Cu for alloys can modulate the interface stress
unexpectedly. The following summarizes ZPS enabled findings of interfaces:
1. The concepts of energy-density-gain per unit volume and cohesive-energyremnant per atom are essential to classify the interface energetics and their
responsibilities.
2. Bond nature alteration and charge sharing determine the interfacial energetics,
which follows unessentially the general rule of electronegativity difference.
3. BOLS-NEP-ZPS allows determination of the interface bond energy, energy density, cohesive energy, and free energy, at the atomic scale, which is beyond the
scope of existing approaches.
4. The interface potential modulation due to bond order distortion and bond nature
alteration perturbs essentially the Hamiltonian and hence leads to the BE shifts
and the associated functionalities.
The accuracy of estimation is strictly subject to the measurement. Other factors
such as materials purity, defect concentration, and testing techniques may render the
accuracy of the derived E v (0) and E v (I) values. The concepts of interface quantum entrapment and polarization are essential for understanding the bonding and
electronic behavior of hetero-coordinated atoms at the interface region or nearby
impurities.
References
1. C.Q. Sun, Relaxation of the chemical bond. Springer Ser. Chem. Phys. 108, 807pp (2014)
(Heidelberg: Springer-Verlag)
2. J.A. Rodriguez, D.W. Goodman, The nature of the metal-metal bond in bimetallic surfaces.
Science 257(5072), 897–903 (1992)