Alpha 2.0
Login Register
» Articles » PMID: 33324850

Ab Initio Calculations on the Structural and Electronic Properties of AgAu Alloys

Overview
Journal ACS Omega
Publisher American Chemical Society
Specialty Chemistry
Date 2020 Dec 16
PMID 33324850
Citations 4
Authors
Van Cao Long
Van Duong Quoc
Dung Nguyen Trong
Affiliations
Soon will be listed here.
Abstract

In our paper, we study the effects of pseudopotential and concentration of Au doping (0, 25, 50, 75, 100%) on the geometric structure and electronic structures of AgAu alloys. For this purpose, we use ab initio quantum calculations in the Material Studios software. The geometric structures of materials are confirmed through the lattice constant, crystal structure, and total energy of the unit cells ( ). Electronic structures of the materials are confirmed by band gap (E), projected density of states (PDOS), and total density of states (DOS). The obtained results show that the pseudopotential and concentration of Au doping on AgAu alloys play an important role in the origin of the physical properties of AgAu alloys.

Citing Articles

Synthesis and Characterization of Polypyrrole Film Doped with Both Molybdate and Salicylate and Its Application in the Corrosion Protection for Low Carbon Steel.

Trung V, Hung H, Van Khoe L, Duc L, Viet N, Linh D ACS Omega. 2022; 7(23):19842-19852.

PMID: 35721967 PMC: 9202266. DOI: 10.1021/acsomega.2c01561.

Facile synthesis of silver/gold alloy nanoparticles for ultra-sensitive rhodamine B detection.

Pham T, Dien N, Vu X RSC Adv. 2022; 11(35):21475-21488.

PMID: 35478817 PMC: 9034142. DOI: 10.1039/d1ra02576g.

Effects of the Addition of Co or Ni Atoms on Structure and Magnetism of FeB Amorphous Alloy: Ab Initio Molecular Dynamics Simulation.

Lu S, Xu L, Cao B, Duan H, Zhang J, Li Q Materials (Basel). 2021; 14(21).

PMID: 34771807 PMC: 8585272. DOI: 10.3390/ma14216283.

DFT study on some polythiophenes containing benzo[]thiazole and benzo[]oxazole: structure and band gap.

Vu Quoc T, Do Ba D, Tran Thi Thuy D, Nguyen Ngoc L, Nguyen Thuy C, Vu Thi H Des Monomers Polym. 2021; 24(1):274-284.

PMID: 34512118 PMC: 8425698. DOI: 10.1080/15685551.2021.1971376.

References
1.
Cordero B, Gomez V, Platero-Prats A, Reves M, Echeverria J, Cremades E . Covalent radii revisited. Dalton Trans. 2008; (21):2832-8. DOI: 10.1039/b801115j. View
2.
Guisbiers G, Mendoza-Cruz R, Bazan-Diaz L, Velazquez-Salazar J, Mendoza-Perez R, Robledo-Torres J . Electrum, the Gold-Silver Alloy, from the Bulk Scale to the Nanoscale: Synthesis, Properties, and Segregation Rules. ACS Nano. 2015; 10(1):188-98. PMC: 4734609. DOI: 10.1021/acsnano.5b05755. View
3.
Perdew , Yue . Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Phys Rev B Condens Matter. 1986; 33(12):8800-8802. DOI: 10.1103/physrevb.33.8800. View
4.
Perdew , Wang . Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B Condens Matter. 1992; 45(23):13244-13249. DOI: 10.1103/physrevb.45.13244. View
5.
Campbell C, Parker S, Starr D . The effect of size-dependent nanoparticle energetics on catalyst sintering. Science. 2002; 298(5594):811-4. DOI: 10.1126/science.1075094. View