✦ LIBER ✦

On the convergence of the cluster model for O/Ni(100)

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 539 KB
Volume: 129
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80405-5

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

On the cluster convergence of chemisorpt

On the cluster convergence of chemisorption energies

✍ Itai Panas; Josef Schüle; Per Siegbahn; Ulf Wahlgren 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 806 KB

Studies on the dissociative chemisorptio

Studies on the dissociative chemisorption of O2 on NI(100) surface

✍ Badal C. Khanra; Swapan K. Saha 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 300 KB

The London-Eyring-Polanyi-Sato method has been used to study senti-empirically the dissociative chemisorption of 02 on the Ni (100) surface. Several dissociation paths are considered. The path leading to the state of maxinmm binding energy corresponds to dissociation across a top position, the disso

The origin of the shift in the CO vibra

The origin of the shift in the CO vibration of chemisorbed CO: Cluster model studies for CO / Cu(100)

✍ P.S. Bagus; W. Müller 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 545 KB

Two major contributions to the shift of the C-O stretch vibrational frequency between free CO and chemisorbed CO/C\*:(lOO) are identified. The overlap and consequent repulsion between the CO and metal orbit& leads to an increase in the frequency. The metal charge donation and dative bonding to CO 2-

The convergence of coupled-cluster metho

The convergence of coupled-cluster methods for Be2

✍ William A. Shirley; G.A. Petersson 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 234 KB

Modeling the potassium promotion of CO b

Modeling the potassium promotion of CO bonding to Ni (100)

✍ O.B. Christensen; J.K. Nørskov 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 377 KB

A theoretical modeling of the potassium-induced stabilization of CO adsorbed on Ni( 100) is presented. Only electrostatic adsorbate-adsorbate interactions are included in a dipole model, and with input parameters (the dipole moment and polarizability ) taken from work function measurements, a semi-q

Calculation of angular dependence of pho

Calculation of angular dependence of photoemission for the Al(100) + O system using a simple molecular orbital cluster model

✍ R.P. Messmer; D.R. Salahub; J.W. Davenport 📂 Article 📅 1978 🏛 Elsevier Science 🌐 English ⚖ 421 KB

The angular dependence of photoemission from oxygen chemisorbed on the ( 100) face of zhuninum b calculated using a molecular cluster model. The cluster contains five aluminum atoms with one oxygen atom located in the four-fold site; two Al-O distances are considered\_ The calculations employed the