采用密度泛函理论,研究了Ag(111)纳米薄膜的结构稳定性、电子特性及光学性能.结果表明,Ag (111)纳米薄膜原子层厚度增加到13层,即膜厚约为2.8nm时,纳米薄膜表面能趋于稳定,为薄膜能够稳定存在的临界厚度.薄膜表面处原子间为弱离子键作用,层间距变化及表面效应主要集中在表面附近几层.在可见光及红外波段,Ag(111)纳米薄膜的折射率明显高于块体材料而消光系数略高于块体材料;随着薄膜厚度的增加,在该波段,折射率减小,消光系数增加,吸收变大.
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