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STABILITY AND SIZE EFFECT ANALYSIS OF THIN MAGNESIUM NANOWIRES

Department of Physics, BundelKhand University, Jhansi-284001, UP, India

and

Computational Nanoscience and Technology Laboratory (CNTL), ABV-Indian Institute of Information Technology and Management (ABV-IIITM), Gwalior-474010, MP, India

Corresponding author.

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https://doi.org/10.1142/S0219581X10006521Cited by:0 (Source: Crossref)

Abstract

The stability and size effect analysis of different isomeric structures of Mg_n(n = 1–5) nanowires have been investigated by employing ab-initio approach. We have considered various geometrical structures up to five atoms to explore the minimum energy configuration. In the present study, we have calculated various physical properties in large energy interval for all structures. In particular, we have analyzed the effect of shape and size on these calculated values and investigated density of states (DOS) in four different ways to see the microscopic changes in their nature of peaks. We predict that five atom tetrahedral structure is stable having highest binding energy and DOS. The band structure calculations of all wires reflect the possibility of sufficient number of channels for quantum conduction and are metallic in character. In addition, we have also analyzed the effect of hydrogen adsorption on most stabilized geometrical structure of magnesium (Mg) nanowire which shows no evidence of better stability in comparison to pure Mg nanowires.

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