Morphology and Structure of Nickel Cluster in the Heterojunction Between Carbon Nanotube and Metal

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.

“…The lattice parameters c l s l , and l for FCC crystal cubic structures. The behavior of E r was correctly and accurately described by Rose et al 17 for many bulk metals as:…”

Section: Derivation Of the Pair Potentialmentioning

confidence: 94%

Section: Introductionmentioning

confidence: 99%

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

Abdul-Hafidh¹

2015

“…Other methods in the Refs. [10][11][12][13][14][15][16][17][18][19][20][21][22][23] maybe could be used in the further study to extract edges of RGB images. We will do further work to apply the presented algorithm to RGB images by using these methods and multiscale structure elements.…”

Section: Resultsmentioning

confidence: 99%

An Improved Edge Detection Algorithm Based on Morphological Operators and Gradient

Han¹,

Han²

2015

An improved edge detection algorithm, which is based on the mathematical morphology operators and gradient, is presented to extract the edge pixels of grey-level image and convert the edge image to bi-level image by means of the Otsu threshold selection method. The experimental results show that the improved algorithm is more efficient than the previous ones for the images with Gaussian noise or with salt and pepper noise.

“…[1][2][3][4] In particular, metalloporphyrin-fullerene dyads are well-known candidates to be an active layer in organic photovoltaic cells and are also interesting in photochemistry. In experiments, both non-covalently and covalently linked metalloporphyrin-fullerene complexes are considered.…”

Section: Introductionmentioning

confidence: 99%

Population and QTAIM Analysis of Metalloporphyrin–Fullerene Supramolecular Complexes

Kolokoltsev¹,

Sanders²,

Basiuk³

2015

We performed DFT calculations (with long-range corrected hybrid density functional wB97XD in 6-31G(d, 2p) Gaussian basis set) for the interaction of free porphine ligand and a number of its metal complexes with C 60 molecule. Its complexation mechanism was analized with the help of Hirshfeld, Mulliken and Bader's QTAIM analysis. We found that a selected DFT functional perfectly describes the intermolecular distances and leads to satisfactory formation energies. Population analysis indicated the presence of fullerene polarization in the field of metalloporphyrin in all complexes considered. The fullerene complexes with MnP and FeP showed a considerable basic state charge transfer of 0.4e and 0.3e, respectively. Topological analysis of the electron density confirmed presence of the van der Waals interactions and revealed the presence of strong transit close shell interactions in MnP-, FeP-and CoP-complexes, supporting their high formation energies.