2018
DOI: 10.1021/acs.jpca.8b03058
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Band Edge Optical Excitation of Pyridine-Adsorbed CuAg Nanoparticles

Abstract: Understanding the structure-property relationship of multielement nanoparticles is vital for developing novel nanodevices. In the present paper, via a combination of a basin hopping global sampling method, a symmetry-orbit shell optimization technique, and density functional theory reoptimizations, we determine the energetically most stable CuAg face-centered cubic nanoparticles. The calculated structures show a clear tendency toward CuAg chemical ordering by populating the more cohesive Cu in the core region … Show more

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Cited by 3 publications
(3 citation statements)
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“…It should be noted that there are always some physically adsorbed modifiers onto the surface of the CuNPs because excessive HDDP was added into the reaction system. [14][15][16][17][18] The amount of physical and chemical adsorbed DDP on the CuNPs are 4.6 × 10 −6 and 1.02 × 10 −5 mol m -2 , respectively (see Note S1 and Figure S1, Supporting Information). The presence of this organic modifier on the surface of the CuNPs is beneficial for our final goal because: i) it avoids CuNPs aggregation during the fabricated process and improves dispersibility in the solvent, which should result in a lower memristor-to-memristor variability; ii) it prevents the CuNPs from rapid oxidation, which should stabilize the electrical properties of the memristors, and iii) they can act as dopant, which should help to fine-tune the electrical properties of the memristors (i.e., switching voltages and state currents).…”
Section: Resultsmentioning
confidence: 99%
“…It should be noted that there are always some physically adsorbed modifiers onto the surface of the CuNPs because excessive HDDP was added into the reaction system. [14][15][16][17][18] The amount of physical and chemical adsorbed DDP on the CuNPs are 4.6 × 10 −6 and 1.02 × 10 −5 mol m -2 , respectively (see Note S1 and Figure S1, Supporting Information). The presence of this organic modifier on the surface of the CuNPs is beneficial for our final goal because: i) it avoids CuNPs aggregation during the fabricated process and improves dispersibility in the solvent, which should result in a lower memristor-to-memristor variability; ii) it prevents the CuNPs from rapid oxidation, which should stabilize the electrical properties of the memristors, and iii) they can act as dopant, which should help to fine-tune the electrical properties of the memristors (i.e., switching voltages and state currents).…”
Section: Resultsmentioning
confidence: 99%
“…In this work, we want to comprehend how the optical properties of zeolites change in relation to modifications in shape or symmetry utilizing quantum simulations using the time‐dependent density functional theory (TDDFT). We remark that quantum simulations are worthwhile since unlike classical simulations they precisely incorporate quantum effects [30–40]. TDDFT has become a very popular technique for the calculation of excited‐state properties nowadays benefiting from its efficient numerical implementations.…”
Section: Introductionmentioning
confidence: 99%
“…[19][20][21][22][23][24][25][26] Alloying of materials by adding one or more elements is driven by the prospect of improving the material's properties. [27][28][29][30][31][32][33][34][35][36][37] In this context, the incorporation of a fourth element to the M/A/X sites of ternary MAX phases was suggested as a potential technique to modify their characteristics. [38][39][40][41][42][43][44][45] Recent studies have led to the discovery of a new family of MAX phases with in-plane chemical order, coined i-MAX, 46,47 which includes new elements and expands the family of MAX phases.…”
Section: Introductionmentioning
confidence: 99%