Oxygen adsorption on Mo(112) surface studied by ab initio genetic algorithm and experiment.
Density functional theory in combination with genetic algorithm is applied to determine the atomic models of p(1x2) and p(1x3) surface structures observed upon oxygen adsorption on a Mo(112) surface. The authors' simulations reveal an unusual flexibility of Mo(112) resulting in oxygen-induced reconstructions and lead to more stable structures than any suggested so far. Comparison of the stabilities of the predicted models shows that different p(1x2) and p(1x3) structures may coexist over a wide range of oxygen pressures. A pure p(1x2) structure can be obtained only in a narrow region of oxygen pressures. In contrast, a pure p(1x3) structure cannot exist as a stable phase. The results of simulations are fully supported by a multitude of experimental data obtained from low energy electron diffraction, x-ray photoelectron spectroscopy, and scanning tunneling microscopy.
Sierka
Marek
M
Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin, Germany. marek.sierka@chemie.hu-berlin.de
Todorova
Tanya K
TK
Sauer
Joachim
J
Kaya
Sarp
S
Stacchiola
Dario
D
Weissenrieder
Jonas
J
Shaikhutdinov
Shamil
S
Freund
Hans-Joachim
HJ
D000327:Adsorption; D000465:Algorithms; D002384:Catalysis; D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D016252:Microscopy, Scanning Tunneling; D008957:Models, Genetic; D008968:Molecular Conformation; D008982:Molybdenum / Q000737:chemistry*; D010087:Oxides / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry*; D011312:Pressure; D015203:Reproducibility of Results; D012984:Software; D013052:Spectrometry, X-Ray Emission
D010087:Oxides; D008982:Molybdenum; D010100:Oxygen