Journal Title
Title of Journal: J Clust Sci
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Abbravation: Journal of Cluster Science
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Authors: Xiaoming Huang Yan Su Linwei Sai Jijun Zhao Vijay Kumar
Publish Date: 2014/12/28
Volume: 26, Issue: 2, Pages: 389-409
Abstract
The lowenergy structures of PtnSnn n = 1–10 and Pt3mSnm m = 1–5 clusters have been determined using genetic algorithm incorporated with density functional theory Platinum and tin atoms tend to mix with each other due to the energetically favorable Pt–Sn bonds However due to the larger atomic radius of Sn atoms we find segregation of Sn atoms on the surface of PtnSnn clusters This leaves one or two Pt atoms available for reaction and for larger clusters segregation of Sn could block the Pt sites For Pt3mSnm clusters Sn atoms are well separated in the cluster structures and prefer to form sharp vertices leaving triangular faces of three Pt atoms available for reactivity The electronic properties such as highest occupied molecular orbital–lowest unoccupied molecular orbital gap distribution of frontier orbitals Mayer bond order Mülliken atomic charge and the density of states are discussed Significant hybridization between the d orbitals of Pt and the p orbitals of Sn is revealed These theoretical results provide the general trends for the structural and bonding characteristics of the Pt–Sn alloy clusters and help understand their catalytic behavior
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- Novel Nanomaterials Based on Inorganic Molybdenum Octahedral Clusters
- Computer Simulation of Binary Platinum–Cobalt Nanoclusters Interaction with Oxygen
- A New Sandwich Polyoxometalate Constructed from a Zn 6 12+ Hexagon Cluster Sandwiched by Two B-α-[BiW 9 O 33 ] 9−
- Synthesis and Characterization of Stable Iron Oxide Nanoparticle with Amino Covalent Binding on the Surface for Biomedical Application
- Reactions of Unsaturated Quinoline Triosmium Clusters [Os 3 (CO) 9 (μ 3 -η 2 -C 9 H 5 (4-R)N)(μ-H)] (R=Me or H) with Tetramethylthiourea: X-ray Structures of [Os 3 (CO) 8 (μ-η 2 -C 9 H 5 (4-Me)N)(η 2 -SC(NMe 2 NCH 2 Me)(μ-H) 2 ] and [Os 3 (CO) 9 (μ-η 2 -C 9 H 6 N)(η 1 -SC(NMe 2 ) 2 )(μ-H)]
- Introducing Transition-Metal Complex Together with Conjugated Ligand into Polymeric Iodoplumbate: Structure Characterization, Properties and Theoretical Study of a New Semi-Conductive Hybrid: {[Cu(II)(2,2′-bipy) 3 ][Pb 2 I 6 ]} n
- Synthesis of Platinum Nanoparticles-Decorated Poly( p -Phenylenediamine) Colloids with a High Performance for Methanol Electrocatalysis for Direct Methanol Fuel Cells
- Synthesis and Characterization of a 3-D Framework Constructed from [V 12 B 18 O 54 (OH) 6 (H 2 O)] 10− Clusters and K + Cations
- Structural, Electronic, and Magnetic Properties of MB n (M = Y, Zr, Nb, Mo, Tc, Ru, n ≤ 8) Clusters
- Small Tin Oxide Grains: Structural and Electronic Properties Evaluated using the Density Functional Theory
- One Novel Trinuclear Nickel(II) Cluster Containing a Pyramidal Ni 3 ( μ 3 -OH) Core: Crystal Structure and Hirshfeld Surface Analysis
- Mosquitocidal, Antimalarial and Antidiabetic Potential of Musa paradisiaca -Synthesized Silver Nanoparticles: In Vivo and In Vitro Approaches
- Properties of Au/ZnO Nanocomposite Prepared by Laser Irradiation of the Mixture of Individual Colloids
- Properties of Au/ZnO Nanocomposite Prepared by Laser Irradiation of the Mixture of Individual Colloids
- Foreword
- Metal-to-Ligand Ratio Effect on the Size of Copper Iodide and Copper Bromide Clusters in 1,4-Bis(cyclohexylthio)butane-Spanned Coordination Polymers
- Bio-template Synthesis of Nanoparticle by Cage-shaped Protein Supramolecule, Apoferritin
- Au Nanoparticles Supported Nanoporous ZnO Sphere for Enhanced Photocatalytic Activity Under UV-Light Irradiation
- One-Dimensional Bi 2 WO 6 Nanofibers Controllable Synthesis by Electrospinning and Enhanced Visible Photocatalytic Degradation Performances
- New Member of Organic Ligand Functionalized TMSP: Synthesis, Characterized and Properties of Na 15 [(Mn II (COOH)) 3 (AsW 9 O 33 ) 2 ]·15H 2 O
- Facile Synthesis of ZIF-8/ZnO/Polyoxometalate Ternary Composite Materials for Efficient and Rapid Removal of Cationic Organic Dye
- Investigation of the Thermal Properties of a Series of Copper Selenide Cluster Molecules
- The Reactions of Two New Alkoxy-silyl Functionalized Alkynes with M 3 (CO) 12 {M = Fe, Ru} and Co 2 (CO) 8 . Spectroscopic Identification of the Products
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