Abstract
The structural stability and electronic properties of beryllium encapsulated in finite and infinite (3,0) zigzag BenSi6(n+1) nanowires were investigated using density functional theory. Results show that some finite (3,0) nanowires have higher binding energy than hexagonal prism ones, and they are energetically stable as increasing the number of Be. Mulliken population analysis shows that there are a few charges transfer from Si to Be atoms. The band gap of infinite nanowire is 0.024eV, exhibiting a characteristic of semiconductor. The deformation electron density shows the (3,0) nanowires are sp2 hybridization, different from charge shielding of hexagonal prism nanowires. Therefore, BenSi6(n+1) nanowires may play important roles in spintronics and nanoelectronics in the future.
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