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Updated: Aug 16, 2026
08:45
Fabrication of Spatially Confined Complex Oxides
Published on: July 1, 2013
Toward the ultimate limit: Elemental metals in one dimension
Mohammad Bagheri1, Kameyab Raza Abidi2, Sushree Sarita Sahoo3
1Department of Physics, University of Jyväskylä, Survontie 9, Jyväskylä, 40014, Finland.
Summary
This study explores one-dimensional (1D) atomic chains of elemental metals, revealing buckled structures and identifying three semiconducting chains. The findings guide the synthesis and characterization of these novel low-dimensional materials.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Low-dimensional materials offer unique properties for advanced technologies.
- Research has primarily focused on two-dimensional (2D) materials.
- Recent advances enable exploration of one-dimensional (1D) materials.
Purpose of the Study:
- To systematically investigate the properties of 40 non-magnetic 1D atomic chains of elemental metals.
- To explore their geometry, energetics, elasticity, and electronic structure.
- To provide a foundation for experimental synthesis and characterization.
Main Methods:
- Density-functional theory (DFT) simulations were employed.
- Molecular dynamics (MD) simulations assessed dynamical stabilities.
- Chain pulling simulations investigated straightening dynamics.
Main Results:
- Nearly all 1D chains exhibit a buckled ground state.
- Three chains (Cd, Hg, Sr) were identified as semiconducting with an electronic gap.
- 26 out of 40 chains demonstrated thermodynamic stability at 100 K.
- Transition metals retain significant cohesive energy in 1D.
Conclusions:
- The study provides a comprehensive analysis of 1D atomic metal chains.
- Identified stable and semiconducting chains offer pathways for new material development.
- The findings serve as a guide for experimental efforts in 1D material synthesis.
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