Аннотация
A bond-order-bond-length-bond-strength (bond-OLS) correlation mechanism
is presented for consistent insight into the origin of the shape-and-size
dependence of a nanosolid, aiming to provide guidelines for designing
nanomaterials with desired functions. It is proposed that the coordination
number imperfection of an atom at a surface causes the remaining
bonds of the lower-coordinated surface atom to relax spontaneously;
as such, the bond energy rises (in absolute value). The bond energy
rise contributes not only to the cohesive energy (ECoh) of the surface
atom but also to the energy density in the relaxed region. ECoh relates
to thermodynamic properties such as self-assembly, phase transition
and thermal stability of a nanosolid. The binding energy density
rise is responsible for the changes of the system Hamiltonian and
related properties, such as the bandgap, core-level shift, phonon
frequency and the dielectrics of a nanosolid of which the surface
curvature and the portion of surface atoms vary with particle size.
The bond-OLS premise, involving no assumptions or freely adjustable
parameters, has led to consistency between predictions and experimental
observations of a number of outstanding properties of nanosolids.
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