Computational Study of Au Doped Cu Nano Alloy Clusters

2017 ◽  
Vol 17 ◽  
pp. 62-71 ◽  
Author(s):  
Prabhat Ranjan ◽  
Tanmoy Chakraborty ◽  
Ajay Kumar
Keyword(s):  
Density Functional ◽  
Computational Study ◽  
Chemical Properties ◽  
Alternation Behavior ◽  
Functional Theory ◽  
Bimetallic Nanoclusters ◽  
Physico Chemical ◽  
Properties Of Materials ◽  
Alloy Clusters ◽  
Homo Lumo

Among several bimetallic nanoclusters, the compounds formed between Cu-Au have gained immense importance due to its remarkable optical, mechanical, electronic and catalytic behaviors. Density Functional Theory (DFT) is one of the most successful and popular approaches of quantum mechanics to explore electronic properties of materials. Conceptual DFT based descriptors have become indispensable tools for analyzing and correlating the experimental properties of compounds. In this venture, we have successfully investigated the physico-chemical properties of Au doped Cu nanoclusters invoking DFT methodology. Our results reveal that computed HOMO-LUMO gap of CunAu (n=1-7) nanoalloy clusters show pronounced even-odd alternation behavior. A close agreement between experimental and our computed data is observed.

scholarly journals A theoretical analysis of bi-metallic (Cu–Ag)n = 1 − 7 nano alloy clusters invoking DFT based descriptors

2015 ◽  
Vol 33 (4) ◽  
pp. 719-724 ◽  
Author(s):  
Prabhat Ranjan ◽  
Seema Dhail ◽  
Srujana Venigalla ◽  
Ajay Kumar ◽  
Lalita Ledwani ◽  
...  
Keyword(s):  
Density Functional ◽  
Large Scale ◽  
Real Field ◽  
Alternation Behavior ◽  
Functional Theory ◽  
Properties Of Materials ◽  
Alloy Clusters ◽  
To Receive ◽  
Homo Lumo ◽  
Theoretical Insight

AbstractDue to its large scale applications in the real field, the study of bi-metallic nano-alloy clusters is an active field of research. Though a number of experimental reports are available in this domain, a deep theoretical insight is yet to receive. Among several nano-clusters, the compound formed between Cu–Ag has gained a large importance due to its remarkable optical property. Density Functional Theory (DFT) is one of the most popular approaches of quantum mechanics to study the electronic properties of materials. Conceptually, DFT based descriptors have turned to be indispensable tools for analyzing and correlating the experimental properties of compounds. In this venture, we have analyzed the experimental properties of the (Cu–Ag)n = 1 − 7 nano-alloy clusters invoking DFT methodology. A nice correlation has been found between optical properties of the aforesaid nano-clusters with our evaluated theoretical descriptors. The similar agreement between experimental bond length and computed data is also reflected in this analysis. Beside these, the effect of even-odd alternation behavior of nano compounds on the HOMO-LUMO gap is very important in our computation. It is probably the first attempt to establish such type of correlation.

Computational Investigation of Cationic, Anionic and Neutral Ag2AuN (N = 1–7) Nanoalloy Clusters

2017 ◽  
Vol 2 (10) ◽  
Author(s):  
Prabhat Ranjan ◽  
Tanmoy Chakraborty ◽  
Ajay Kumar
Keyword(s):  
Ground State ◽  
Density Functional ◽  
Close Agreement ◽  
Chemical Properties ◽  
Computational Investigation ◽  
Science And Engineering ◽  
Functional Theory ◽  
Physico Chemical ◽  
Properties Of Materials ◽  
Theoretical Insight

AbstractThe study of bimetallic nanoalloy clusters is of immense importance due to their diverse applications in the field of science and engineering. A deep theoretical insight is required to explain the physico-chemical properties of such compounds. Among such nanoalloy clusters, the compound formed between Ag and Au has received a lot of attention because of their marked electronic, catalytic, optical and magnetic properties. Density Functional Theory (DFT) is one of the most successful approaches of quantum mechanics to study the electronic properties of materials. Conceptual DFT-based descriptors have turned to be indispensable tools for analysing and correlating the experimental properties of compounds. In this report, we have investigated the ground state configurations and physico-chemical properties of Ag2AuNλ(N= 1–7,λ=±1, 0) nanoalloy clusters invoking DFT methodology. Our computed data exhibits interesting odd-even oscillation behaviour. A close agreement between experimental and our computed bond length supports our theoretical analysis.

Modeling Physico-chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study

2019 ◽  
Vol 15 ◽  
Author(s):  
Meysam Shirmohammadi ◽  
Esmat Mohammadinasab ◽  
Zakiyeh Bayat
Keyword(s):  
Refractive Index ◽  
Physicochemical Properties ◽  
Energy Gap ◽  
Computational Study ◽  
Chemical Properties ◽  
Theoretical Models ◽  
Lumo Energy ◽  
Physico Chemical ◽  
Leave One Out ◽  
Homo Lumo

: In the present study the applicability of various molecular descriptors was tested for the QSPR study on 40 quinolones derivatives. The relationship between some of the molecular indices with physicochemical properties such as refractive index (n), polarizability (α) and HOMO-LUMO energy gap (ΔEH-L) was represented. At first, the chemical structure of quinolones derivatives was optimized by Gaussian 98 program and ab initio method at the #HF/6-31++G**level, and then the physicochemical properties such as refractive index, polarizability and HOMO-LUMO energy gap were calculated. Genetic algorithm using multiple linear regression (GA-MLR) with backward method by SPSS software was used for obtaining properties. The analytical powers of the established theoretical models were discussed using leave-one-out (LOO) cross-validation technique. A multi-parametric equation containing maximum three descriptors with suitable statistical qualities was obtained for predicting the studied properties.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

scholarly journals Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Farhad Keivanimehr ◽  
Sajjad Habibzadeh ◽  
Alireza Baghban ◽  
Amin Esmaeili ◽  
Ahmad Mohaddespour ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Noble Metal ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Minimum Energy ◽  
Chemical Properties ◽  
Binding Energies ◽  
Functional Theory ◽  
Metal Free ◽  
Physico Chemical

AbstractMolybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.

A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si2nO3n(CF3)2n (n=1-5)

2012 ◽  
Vol 528 ◽  
pp. 91-94 ◽  
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Ya Lan Wang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si2nO3n(CF3)2n(n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the trifluoromethyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.38 to 8.02 eV, imply optimal electronic structures for these molecules.

Iron Nanoparticles Embedded in Silica Glass: A Computational Study

2006 ◽  
Vol 959 ◽  
Author(s):  
Peter Kroll ◽  
Jens Theuerkauf ◽  
Thomas Wieland
Keyword(s):  
Electronic Structure ◽  
Silica Glass ◽  
Density Functional ◽  
Computational Study ◽  
Oxide Interface ◽  
Dynamic Simulations ◽  
Functional Theory ◽  
Icosahedral Clusters ◽  
Small Clusters ◽  
Homo Lumo

ABSTRACTWe performed electronic structure calculations within density functional theory including ab initio molecular dynamic simulations of isolated Fe13 and Fe55 clusters. We observed the energy preference of icosahedral clusters over cuboctahedrons for both Fe13 and Fe55. The magnetic structure is ferromagnetic for Fe13, but anti-ferromagnetic for Fe55. But isolated clusters exhibit a HOMO-LUMO gap. Subsequently, we embedded the clusters into models of silica glass of different size. For embedded clusters we observed the formation of an iron oxide interface between cluster and dielectric matrix. Though many different models were computed, they show a very homogeneous trend. The magnetization of optimized embedded models is close or larger than the magnetization of free clusters. The small clusters retain their electronic structure around the Fermi-level despite some major distortions.

scholarly journals DFT Simulation of the Water Molecule Interaction with the (00l) Surface of Montmorillonite

Minerals ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 501
Author(s):  
Gianfranco Ulian ◽  
Daniele Moro ◽  
Giovanni Valdrè
Keyword(s):  
Water Molecule ◽  
Environmental Remediation ◽  
Density Functional ◽  
Building Materials ◽  
Chemical Properties ◽  
Food Science ◽  
Functional Theory ◽  
Physico Chemical ◽  
Molecule Interaction ◽  
Mineralogical Phases

Montmorillonite is one of the principal mineralogical phases in clay minerals, where its interaction with water and other molecules represents one of the most important aspects and properties for basic science and specific applications. In fact, montmorillonite has many uses in various scientific and technological fields, ranging from environmental remediation to ceramics, food science, and construction/building materials. Several efforts have characterized its structure and physico-chemical properties, especially at the Tetrahedral-Octahedral-Tetrahedral TOT surface. For this purpose, in this work, the authors investigated the structural and electrostatic potential features of the (00l) surface of montmorillonite and the water adsorption process by first principle methods (density functional theory, DFT), considering both static and molecular dynamics approaches. The provided data further extend the knowledge of the modulation of the water molecule adsorption with this important clay mineral.

Organics on oxidic metal surfaces: a first-principles DFT study of PMDA and ODA fragments on the pristine and mildly oxidized surfaces of Cu(111)

2016 ◽  
Vol 18 (31) ◽  
pp. 21893-21902 ◽  
Author(s):  
Jong-Hun Park ◽  
Ji-Hwan Lee ◽  
Aloysius Soon
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Chemical Properties ◽  
Density Functional Theory Calculations ◽  
Metal Substrate ◽  
Mild Oxidation ◽  
Molecular Fragments ◽  
Functional Theory ◽  
Physico Chemical

Using van der Waals corrected density-functional theory calculations, we study the fundamental physico-chemical properties of the molecular fragments of pyromellitic dianhydride oxydianiline (PMDA–ODA) on pristine and oxidized Cu(111) to investigate the effect of mild oxidation of the metal substrate on PMDA–ODA adsorption.

Sign in / Sign up

Export Citation Format

Share Document