✦ LIBER ✦

Density-functional calculations of the structures, binding energies, and spin multiplicities of Fe–C clusters

✍ Scribed by Noya, E. G.; Longo, R. C.; Gallego, L. J.

Book ID: 121181806
Publisher: American Institute of Physics
Year: 2003
Tongue: English
Weight: 529 KB
Volume: 119
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.1622378

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density Functional Theory Calculations o

Density Functional Theory Calculations of the Structures, Binding Energies, and Infrared Spectra of Methanol Clusters

✍ Hagemeister, Fredrick C.; Gruenloh, Christopher J.; Zwier, Timothy S. 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 268 KB

Density-functional calculations of the s

Density-functional calculations of the structures, binding energies, and magnetic moments of Fe clusters with 2 to 17 atoms

✍ Diéguez, O.; Alemany, M. M. G.; Rey, C.; Ordejón, Pablo; Gallego, L. J. 📂 Article 📅 2001 🏛 The American Physical Society 🌐 English ⚖ 139 KB

Density Functional Study of the Structur

Density Functional Study of the Structures and Energies of C n P 3- ( n = 2−8) Clusters

✍ Chen, M. D.; Zheng, L. S.; Zhang, Q. E.; Liu, M. H.; Au, C. T. 📂 Article 📅 2003 🏛 American Chemical Society 🌐 English ⚖ 671 KB

A density-functional study of the struct

A density-functional study of the structures, binding energies and total spins of Ni–Fe clusters using nonlocal norm-conserving pseudopotentials and the generalized gradient approximation

✍ Longo, R. C.; Noya, E. G.; Gallego, L. J. 📂 Article 📅 2005 🏛 American Institute of Physics 🌐 English ⚖ 893 KB

Ab initio density-functional calculation

Ab initio density-functional calculations of the geometries, electronic structures, and magnetic moments of Ni-C clusters

✍ Rey, C.; Alemany, M. M. G.; Diéguez, O.; Gallego, L. J. 📂 Article 📅 2000 🏛 The American Physical Society 🌐 English ⚖ 344 KB

The performance of nonhybrid density fun

The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

✍ Robert J. Deeth; Natalie Fey 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 160 KB 👁 1 views

## Abstract The local density approximation and a range of nonhybrid gradient corrected density functionals (PW91, BLYP, PBE, revPBE, RPBE) have been assessed with respect to the prediction of geometries and spin‐state energy preferences for a range of homoleptic Fe(II)L~6~ and Fe(III)L~6~ complexe