Abstract
A new generalized Morse potential function with an additional parameter m is proposed to calculate the cohesive energy of nanoparticles. The calculations showed that a generalized Morse potential function using different values for the m and α parameters can be used to predict experimental values for the cohesive energy of nanoparticles. Moreover, the enlargement of the attractive force in the generalized potential function plays an important role in describing the stability of the nanoparticles rather than the softening of the repulsive interaction in the cases when m > 1.
Highlights
Cohesive energy is an important quantity that is used to drive almost all the thermodynamical properties of materials [1] and is defined as the energy needed to dissociate a solid to its neutral atomic components [2]
Other models were proposed to calculate the cohesive energy based on the potential energy functions between two atoms inside metallic nanoparticles such as the Lennard–Jones (or L–J (12-6)) potential function [10,11], the Mie-type (m, n) potential function [12], and the Morse potential function [13]
Predicting cohesive energies and stabilities in solid particles can be enhanced by re-parameterization of the analytic potential functions such as: A force field for zeolitic imidazolate framework-8 (ZIF-8) with structural flexibility [14], parameterized analytical bond order potential for ternary the Cd–Zn–Te systems [15]
Summary
Cohesive energy is an important quantity that is used to drive almost all the thermodynamical properties of materials [1] and is defined as the energy needed to dissociate a solid to its neutral atomic components [2]. Cohesive energy can be calculated by summing the total potential energies of all atoms in the solid materials. Other models were proposed to calculate the cohesive energy based on the potential energy functions between two atoms inside metallic nanoparticles such as the Lennard–Jones (or L–J (12-6)) potential function [10,11], the Mie-type (m, n) potential function [12], and the Morse potential function [13]. The Mie-type potential function contains two parameters (m, n) (where m > n) [16]. The Morse potential function contains one parameter, α [17]. The L–J potential function consists of two terms: The first term represents Pauli’s repulsion, whereas the second term represents the attractive dipole [2]
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