Structure and stability of a silicon cluster on sequential doping with carbon atoms |
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| Affiliation: | 1. Functional Materials Division, CSIR-Central Electrochemical Research Institute, Karaikudi 630006, India;2. Department of Physics, The American College, Madurai 625002, India;1. Shahrekord University of medical Sciences, Shahrekord, Iran;2. Faculty of Advanced Sciences and Technologies, University of Isfahan, Isfahan, Iran;3. Mechanical Engineering Group, Shahrekord Branch, Islamic Azad University, Shahrekord, Iran;4. Physics Department, Shiraz University, Shiraz 71454, Iran;1. School of Chemistry, Physics and Mechanical Engineering, Science and Engineering Faculty, Queensland University of Technology, GPO Box 2434, Brisbane, Queensland 4001, Australia;2. Geology Department, School of Mines, Federal University of Ouro Preto, Campus Morro do Cruzeiro, Ouro Preto, MG 35400-00, Brazil;3. Geology Department, Federal University of Minas Gerais, Belo Horizonte, MG 31270-901, Brazil;1. MOE Key Laboratory for Non-Equilibrium Synthesis and Modulation of Condensed Matter, Department of Applied Physics, Science of School, Xi''an Jiaotong University, Xi''an 710049, China;2. School of Physics and Telecommunication Engineering, Shaanxi University of Technology, Hanzhong 723001, China;1. Department of Condensed Matter Physics, Weizmann Institute of Science, Rehovot 76100, Israel;2. Institute for Theoretical Physics, University of Leipzig, Vor dem Hospitaltore 1, D-04103 Leipzig, Germany;3. Department of Physics, Harvard University, Cambridge, MA 02138, USA |
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| Abstract: | SiC is a highly stable material in bulk. On the other hand, alloys of silicon and carbon at nanoscale length are interesting from both technological as well fundamental view point and are being currently synthesized by various experimental groups (Truong et. al., 2015 [26]). In the present work, we identify a well-known silicon cluster viz., Si10 and dope it sequentially with carbon atoms. The evolution of electronic structure (spin state and the structural properties) on doping, the charge redistribution and structural properties are analyzed. It is interesting to note that the ground state SiC clusters prefer to be in the lowest spin state. Further, it is seen that carbon atoms are the electron rich centres while silicon atoms are electron deficient in every SiC alloy cluster. The carbon–carbon bond lengths in alloy clusters are equivalent to those seen in fullerene molecules. Interestingly, the carbon atoms tend to aggregate together with silicon atoms surrounding them by donating the charge. As a consequence, very few Si–Si bonds are noted with increasing concentrations of C atoms in a SiC alloy. Physical and chemical stability of doped clusters is studied by carrying out finite temperature behaviour and adsorbing O2 molecule on Si9C and Si8C2 clusters, respectively. |
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| Keywords: | SiC clusters Carbon doping Electronic structure Thermal stability Reactivity |
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