Cohesive Energy Of Nanoparticles Research Articles

A New Generalized Morse Potential Function for Calculating Cohesive Energy of Nanoparticles

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.

Development of Simple Model for Size and Shape Dependence of Cohesive Energy for Nanomaterials

A simple model is proposed to understand the size and shape dependence of cohesive energy of nanoparticles. The cohesive energy, which is the most important property of bulk and nanomaterials, has been reported experimentally. It has been recognized that the cohesive energy of nanomaterials depends on size and as well as shape. It seems to be very difficult to understand this behavior theoretically. Moreover, in the present paper, we have made an effort to understand this. The model developed is used to compute the cohesive energy of Tungsten nanoparticles of different sizes for different shapes. The results obtained are compared with available experimental data. A good agreement with theory and experiment supports the validity of the model proposed. Due to simplicity and applicability the model may be extended to different types of nanomaterials.

Predicting the Size- and Shape-Dependent Cohesive Energy and Order-Disorder Transition Temperature of Co-Pt Nanoparticles by Embedded-Atom-Method Potential

The cohesive energy (CE) of CoPt nanoparticles (NPs) with different sizes and shapes have been calculated by embedded-atom-method (EAM) potential. It is shown that CE of NPs with order or disorder structures decreases with the decrease of particle size, while the shape effects become obvious only at small size. The CE difference per atom between order and disorder structures decreases with the decrease of particle size, indicating that the possibility of order-disorder transition in small size becomes larger compared with these in large size. Significantly, the CE difference varies in proportion to order-disorder transition temperature (T(c)), which suggests that one can predict order-disorder transition of NPs by calculation the cohesive energy. The present calculated T(c) of CoPt NPs is consistent with recent experiments, simulation and theoretical predictions, and the method can also be applied to study the order-disorder transition of FePt, FePd, and so on.

Generalized Surface-Area-Difference model for cohesive energy of nanoparticles with different compositions

The Surface-Area-Difference (SAD) model has been generalized to account for the cohesive energy of nanoparticles with different compositions (NDC) in different shape, where the particle shape is described by the shape factor. It is found that the cohesive energy of NDC depends on the particle size, the particle shape and the atomic percent of each composition, which can be simply regarded as mathematical mean values of the cohesive energies of all the compositions.