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Abstract
The major obstacle that prevents reliable electronic structure studies of nanoparticles is the rapid increasing computational cost for benchmark calculations using coupled-cluster methods. We show that a CCSD(T) scheme with an MP2/CBS correction can reproduce accurate cohesive energies for magnesium clusters, and this scheme is much less computationally demanding than other reliable methods, so it is applied to Mgn with n up to 19, which enters the realm of nanoparticles. (The diameters of all Mg clusters n = 11 are >1 nm). With the extended benchmark data, we validate exchange-correlation functionals into the nanoparticle regime and use the two bestvalidated functionals to calculate the enthalpy of formation of Mg28, with a diameter of 1.30 nm. We also calculated the enthalpy of formation of all Mg clusters and nanoparticles from Mg2 to Mg19. This kind of reliable thermodynamic data on size-selected metal nanoparticles has been hard to come by, either experimentally or theoretically, but it is badly needed to support applications in catalysis, electrochemistry, and other technologies.
Original language | English (US) |
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Pages (from-to) | 26110-26118 |
Number of pages | 9 |
Journal | Journal of Physical Chemistry C |
Volume | 120 |
Issue number | 45 |
DOIs | |
State | Published - Nov 17 2016 |
Bibliographical note
Publisher Copyright:© 2016 American Chemical Society.
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Dive into the research topics of 'Thermodynamics of metal nanoparticles: Energies and enthalpies of formation of magnesium clusters and nanoparticles as large as 1.3 nm'. Together they form a unique fingerprint.Projects
- 1 Finished
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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.
U.S. DEPARTMENT OF ENERGY (USDOE)
8/1/14 → 7/31/18
Project: Research project