Ge adsorption on Ag(111): A density-functional theory investigation |
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| Institution: | 1. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, HeBei Street, Qinhuangdao 066004, China;2. College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;1. Instituto Multidisciplinario de Investigaciones Biológicas de San Luis (IMIBIO-SL), CONICET, Ejército de Los Andes 950, CP D5700HHW, San Luis, Argentina;2. Laboratorio de Biología de la Reproducción (LABIR), Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Ejército de Los Andes 950, CP D5700HHW, San Luis, Argentina;3. Instituto de Biología y Medicina Experimental (IBYME), CONICET, Vuelta de Obligado 2490, CP C1428ADN, CABA, Argentina;4. Cátedra de Histología, Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Ejército de Los Andes 950, CP D5700HHW, San Luis, Argentina;1. College of Physics and Electrical Engineering, Anyang Normal University, Anyang 455000, China;2. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China |
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| Abstract: | First-principles density-functional theory has been used to investigate the adsorptions of Ge on Ag(111) surfaces for a wide range of coverage. Preferred adsorption sites, adsorption energies, surface structures, and the electronic properties are studied. Our results show that adsorption on the surface in fcc- sites is energetically favorable. The adsorption energies decrease as increasing Ge atoms, while the work functions of Ag surface decrease. The contour maps of the difference charge show that there exists covalent bonding in lower coverage systems to some extent for Ge on Ag(111) surface, and the interaction of Ge and Ag atoms becomes weaker with the increase of adsorption degree. The calculated density of states indicates that the adsorption structures have metallic character, while the number of electron transition is small and the interaction is not strong between Ge and Ag atoms. |
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