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The ground-state structures and ferroelectric properties of NbN (N=2-52) havebeen investigated by a combination of density-functional theory (DFT) in thegeneralized gradient approximation (GGA) and an unbiased global search with theguided simulated annealing. It is found that the electric dipole moment (EDM)exists in the most of NbN and varies considerably with their sizes. And thelarger NbN (N>=25) prefer the amorphous packing. Most importantly, ournumerical EDM values of NbN (N>=38) exhibit an extraordinary even-oddoscillation, which is well consistent with the experimental observation,showing a close relationship with the geometrical structures of NbN. Finally,an inverse coordination number (ICN) function is proposed to account for thestructural relation of the EDM values, especially their even-odd oscillationsstarting from Nb38.Comment: 11 pages and 4 figure

physical review. b, condensed matter and materials physics

Structure-dependent ferroelectricity of niobium clusters<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mrow><mml:mi>Nb</mml:mi></mml:mrow><mml:mrow><mml:mi mathvariant="italic">N</mml:mi></mml:mrow></mml:msub><mml:mo>,</mml:mo><mml:mspace width="0.3em" height="0.0ex" depth="0.0ex" /><mml:mi>N</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mtext>–</mml:mtext><mml:mn>52</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>

Structure-dependent ferroelectricity of niobium clusters(NbN,N=2–52)