✦ LIBER ✦

Density functional study of CO binding on small AgnPdm clusters

✍ Scribed by Shuang Zhao; YunLi Ren; YunLai Ren; JianJi Wang; WeiPing Yin

Book ID: 108286098
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 409 KB
Volume: 955
Category: Article
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2010.05.032

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional study of NO binding o

Density functional study of NO binding on small AgnPdm (n + m ⩽ 5) clusters

✍ Shuang Zhao; YunLai Ren; YunLi Ren; JianJi Wang; WeiPing Yin 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 463 KB

Density functional theory calculations were performed to investigate the binding of NO on small Ag n Pd m clusters (n + m 6 5). NO prefers binding to Pd site when both Ag and Pd atoms co-exist in the cluster. Generally the binding energies increase as the Pd composition increases for the given clust

Density functional study of small molybd

Density functional study of small molybdenum clusters

✍ Reinaldo Pis Diez 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 178 KB 👁 2 views

Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet

Density functional theory study of small

Density functional theory study of small nickel clusters

✍ Satyender Goel; Artem E. Masunov 📂 Article 📅 2011 🏛 Springer-Verlag 🌐 English ⚖ 835 KB

A density functional study of small nick

A density functional study of small nickel clusters

✍ M. C. Michelini; R. Pis Diez; A. H. Jubert 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 304 KB 👁 2 views

Small nickel clusters up to the tetramer are investigated within the framework of the local spin density functional theory. Several competitive states are studied for the dimer. Both the geometry and the spin state are optimized for several starting symmetries in the case of the trimer and the tetra

Density functional study of small aqueou

Density functional study of small aqueous Be2+ clusters

✍ D. Marx; J. Hutter; M. Parrinello 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 586 KB

We investigate the structural, vibrational, and energetic properties of [Be( HzO),]\*+ clusters with n = 1, 2, 3, 4, and 6 water molecules, relevant to Be \*+ hydration. The Becke exchange gradient-corrected local density approximation is used in the framework of a pseudopotential representation of

Density functional study of small cobalt

Density functional study of small cobalt–platinum nanoalloy clusters

✍ Ali Sebetci 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 436 KB