Influence of one CO molecule on structural and electronic properties of monatomic Cu chain |
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| Institution: | 1. College of Physics and Information Technology, Shaanxi Normal University, Xian 710119, Shaanxi, PR China;2. Department of Medical Engineering and Technology, Xinjiang Medical University, Urumqi 830011, Xinjiang, PR China;3. College of Physics and Mechanical and Electronic Engineering, Xian University of Arts and Science, Xian 710065, Shaanxi, PR China;1. Alexandria University, New Advanced Materials & Nanotechnology Centre, Faculty of Engineering, Textile & Material Department, 21544 Alexandria, Egypt;2. Laboratory of Nanosciences Research (LNR), E.A. no.4682, UFR Sciences, Department of Physics, University of Reims Champagne Ardenne, 21 rue Clément Ader, 51685 cedex 02, France;3. University of Mohammed V- Agdal, Materials Physics Laboratory, P.B. 1014, Rabat, Morocco;4. Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;5. Research chair of Exploitation of Renewable Energy Applications in Saudi Arabia, Physics & Astronomy Dept., College of Science, King Saud University, P.0.Box 2455, Riyadh 11451, Saudi Arabi;6. Physics Department, Faculty of Science, Ain Shams University, Abassia, Cairo 11566, Egypt;7. Faculty of Electrical Engineering, Czestochowa University of Technology, Armii Krajowej 17, Czestochowa, Poland;1. Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran;2. Department of Physics, Faculty of Science, Bilkent University, Ankara, Turkey;1. Department of Mechanics, Huazhong University of Science and Technology, Wuhan 430074, China;2. Hubei Key Laboratory for Engineering Structural Analysis and Safety Assessment, Wuhan 430074, China;1. Institute of Theoretical Physics and Astronomy, Vilnius University, A. Gostauto 12, LT-01108 Vilnius, Lithuania;2. Young Researchers and Elite Club, Mashhad Branch, Islamic Azad University, Mashhad, Iran;1. Department of Mathematics, Quaid-I-Azam University 45320, Islamabad 44000, Pakistan;2. Department of Mathematics, University of Malakand, Dir (Lower), Khyber Pakhtunkhwa, Pakistan;3. Institute of Mathematical Sciences, Faculty of Science, University of Malaya, 50603 Kuala Lumpur, Malaysia |
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| Abstract: | By using first-principles calculations, we have systematically investigated the structural and electronic properties of an infinite linear monatomic Cu chain with an adsorbed CO molecule. We find that the bridge geometry is energeticabsally favored not only when the Cu–Cu bond below the molecule is unstretched, but also for a wide range of dCu–Cu up to about 4.20 Å, while the substitutional geometry is favored only in the hyperstretched situation dCu–Cu>4.80 Å. Charge density differences point out the electron transfer is from the Cu atoms to the adsorbed CO molecule. The binding mechanism of CO to Cu chain can be described by the Blyholder’s model, in terms of σ-donation of electron density from the nonbonding CO-5σ orbital into empty metal orbitals and π-backdonation from the occupied metal d orbitals to empty CO-2π? orbital. The donation/backdonation process leads to the formation of bonding/antibonding pairs, 5σb/5σa and 2πb?/2πa?, with the 5σa lying above Ef and the 2πb? below Ef. |
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| Keywords: | Cu chain CO molecule Adsorption Electronic property First-principles |
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