Adsorption of dimers and trimers of Cu, Ag, and Au on regular sites and oxygen vacancies of the MgO(001) surface: a density functional study using embedded cluster models
作者： Chan Inntam , Lyudmila V. Moskaleva , Konstantin M. Neyman , Vladimir A. Nasluzov , Notker Rösch
DOI: 10.1007/S00339-005-3352-8
关键词: Computational chemistry 、 Electron transfer 、 Chemical physics 、 Polarizability 、 Electron density 、 Adsorption 、 Cluster (physics) 、 Atom 、 Relaxation (NMR) 、 Metal 、 Chemistry
摘要: … of single d-metal atoms on regular O2− sites of MgO(001), using a very similar computational approach. Cu, Ag, and Au atoms … If one compares the adhesion energies of single atoms at …
harvard.edu
springer.com
sci-hub.se 参考文章(56)
N. Rösch, S. Krüger, M. Mayer, V.A. Nasluzov, The Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory: Methodological Aspects and Applications to Metal Complexes and Clusters Theoretical and Computational Chemistry. ,vol. 4, pp. 497- 566 ,(1996) , 10.1016/S1380-7323(96)80096-3
Hannu Häkkinen, Uzi Landman, Gold clusters ( Au N , 2 N 1 0 ) and their anions Physical Review B. ,vol. 62, ,(2000) , 10.1103/PHYSREVB.62.R2287
G. Pacchioni, R. M. Lambert, Chemisorption and reactivity on supported clusters and thin films : towards an understanding of microscopic processes in catalysis Kluwer. ,(1997)
J. M. Seminario, Recent developments and applications of modern density functional theory Elsevier Science BV. ,(1996)
Notker Rösch, Alexei Matveev, Vladimir A. Nasluzov, Konstantin M. Neyman, Lyudmila Moskaleva, Sven Krüger, Quantum chemistry with the Douglas-Kroll-Hess approach to relativistic density functional theory: Efficient methods for molecules and materials Theoretical and Computational Chemistry. ,vol. 14, pp. 656- 722 ,(2004) , 10.1016/S1380-7323(04)80038-4
B.I. Dunlap, N. Rosch, The Gaussian-Type Orbitals Density-Functional Approach to Finite Systems Advances in Quantum Chemistry. ,vol. 21, pp. 317- 339 ,(1990) , 10.1016/S0065-3276(08)60603-6
Part II applications pp. 99- 99 ,(2003) , 10.1039/9781847551092-00099
Shuhui Cai, Konstantin M. Neyman, Anguang Hu, Notker Rösch, Tungsten Atoms and Clusters Adsorbed on the MgO(001) Surface: A Density Functional Study The Journal of Physical Chemistry B. ,vol. 104, pp. 11506- 11514 ,(2000) , 10.1021/JP002538X
Michael D. Morse, Clusters of transition-metal atoms Chemical Reviews. ,vol. 86, pp. 1049- 1109 ,(1986) , 10.1021/CR00076A005
Oliver D. Häberlen, Notker Rösch, A scalar-relativistic extension of the linear combination of Gaussian-type orbitals local density functional method: application to AuH, AuCl and Au2 Chemical Physics Letters. ,vol. 199, pp. 491- 496 ,(1992) , 10.1016/0009-2614(92)87033-L