A Modified Universal Rose-Smith-Francisco-Ferrante Cohesive Energy Function for FCC Transition Spherical Metallic Nanoparticles

Abstract

The purpose of this novel work is to calculate the cohesive energy of FCC transition metallic nanoparticles that comprise up-to-12215 atoms. In this paper, a modification of the universal pair potential function proposed by Rose et al. (1981), is introduced. While Rose's function works fine for bulk materials, it fails to predict the experimental results for FCC metallic nanoparticles. The Chen-Mobius method was used to construct the modified pair potential which had been summed over all pairs of atoms within a given nanoparticle. Although simple, this method accurately predicts the experimental cohesive energy reported for FCC-transition metallic nanoparticles in the literature.

Incompressibility of face-centered cubic structure in Metallic Nanosolids

“…Our predicted results show that as the NP gets smaller, the work done per unit volume is less. These predictions of the bulk modulus B agree with the results found by many researchers [2,5,6,[10][11][12][13]15].…”

“…However, our recent work in [12,13,15] predicted a decrease in B as the size decreases for spherical NPs for Pt, Au, Ag and Ni, and for Mo and W. Clearly, up to date B of nanosolids shows inconsistent trends for different materials and needs further studies and investigations. We link these inconsistent results to the shape of the nanosolids and to their surface characteristics.…”

“…Some materials have the same bulk modulus at nanoscale as their respective bulk counterpart. Some others illustrate larger B at the nanoscale [1,2,[4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. Although several studies on structural and mechanical properties of these materials are discussed in the literature, there is no consensus on the reason behind this anomalous behavior of B.…”

“…Based on our recent findings on boron doped diamond (BDD) [19] and other research groups [1,2,4,5], we were motivated to investigate the behavior of B and find out a model that explains the unusual behavior of B. The investigation of B of nanosolids has attracted the interest from experimental point of view [1][2][3][4][5][6][7][8][9][10][11] as well as through theoretical predictions [12][13][14][15]. In diamond and CdSe, B was obtained experimentally through exploring the relation between the relative Raman shift and the applied pressure DP for a particular size of a nanoparticle [5].…”