Density functional calculations for Ni adsorption on Al(1 1 0) |
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| Authors: | Jin-Ping Zhang Xin-Lu Cheng Xiang-Dong Yang |
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| Affiliation: | 1. National University of Science and Technology “MISIS”, Leninsky Ave. 4, 119049 Moscow, Russia;2. Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, 141980 Dubna, Russia;3. Universitat de les Illes Balears, Ctra. De Valldemossa, km. 7.5, E-07122 Palma de Mallorca, Spain;1. Institute of Modern Physics, Chinese Academy of Sciences (CAS), Lanzhou 730000, China;2. School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China;3. University of Chinese Academy of Sciences, Beijing 100049, China;1. Structural Materials Unit, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba 305-0047, Japan;2. Department of Mechanical Engineering, Kobe University, Kobe 657-8501, Japan;1. Institute of Technical Physics and Materials Science (MFA), Centre for Energy Research, Hungarian Academy of Sciences, 1525 Budapest, P.O. Box 49, Hungary;2. Korea-Hungary Joint Laboratory for Nanosciences (KHJLN), P.O. Box 49, 1525 Budapest, Hungary;3. Center for Nano-metrology, Division of Industrial Metrology, Korea Research Institute of Standards and Science, Yuseong, Daejeon 305-340, Republic of Korea;4. Centre of Low Temperature Physics @ Institute of Experimental Physics (IEP), Slovak Academy of Sciences (SAS) and P. J. ?afárik University, 040 01 Ko?ice, Slovakia;1. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM Skudai, 81310 Johor, Malaysia;2. Université Libanaise, Faculte des sciences (I), Laboratoire de Physique et d’électronique (LPE), Elhadath, Beirut, Lebanon;3. Physical Sciences and Engineering Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia |
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| Abstract: | The adsorption of 0.25, 0.5 and 1 monolayer (ML) of the transition metal Ni on the metal substrate Al(1 1 0) was studied using first-principles calculations at the level of density functional theory. The metal–metal system was analyzed with the generalized gradient approximation. Four stable atomic configurations were considered, and the optimized geometries and adsorption energies of different Ni adsorption sites on the Al(1 1 0) surface at selected levels of coverage were calculated and compared. The four-fold hollow site was determined to be the most stable adsorption site with adsorption energy of 5.101 eV at 0.25 ML, 3.874 eV at 0.5 ML and 3.665 eV at 1 ML. The adsorption energies of the four sites slightly decreased as the Ni coverage increased. Work function analysis showed that when Ni is adsorbed on the Al(1 1 0) surface, the work function decreased as the coverage increased due to depolarization. The Mulliken population and density of states were calculated to determine the charge distribution of the adsorption site, confirming that a chemisorption interaction exists between the adsorbed Ni atom and Al(1 1 0) surface atoms. |
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