The valence charge polarization induced by the shorter and stronger bonds between under-coordinated gold atoms

Xi Zhang, J. Kuo, M. Gu, Xiaofeng Fan, P. Bai, Q. Song, C. Q. Sun
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Abstract

Relativistic density functional theory calculations have been conducted to examine the effect of atomic under-coordination. The calculated results agree exceedingly well with experimental observations: skin-depth bond contraction, chain end stats polarization, potential well depression, core level shift, and the valence charge polarization of gold nanostructures. Consistency between calculations and experimental observations affirms the prediction of the bond-order-length-strength (BOLS) correlation theory [Sun CQ, Phys Rev B 69, 045105 (2004)], asserting that the under-coordinated surface atoms are indeed associated with local strain, quantum trap depression, charge densification and valence charge polarization and that the locally polarized and pinned electrons are responsible for the metal-insulator transition and magnetism present of gold nanoparticles.
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低配位金原子间较短较强的键引起的价电荷极化
用相对论密度泛函理论计算了原子欠配位的影响。计算结果与实验结果吻合得非常好:金纳米结构的键深收缩、链端状态极化、势阱下降、核心能级移动和价荷极化。计算与实验观测的一致性证实了键序-长度-强度(BOLS)相关理论的预测[Sun CQ, Phys Rev B 69, 045105(2004)],断言低配位表面原子确实与局域应变、量子阱抑制、电荷致密化和价电荷极化以及局部极化和钉住电子是金纳米粒子的金属-绝缘体跃迁和磁性存在的原因。
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