材料科学
氧化物
金属
从头算
粘附
结合能
化学物理
再分配(选举)
从头算量子化学方法
电子
分子物理学
原子物理学
化学
分子
复合材料
物理
冶金
有机化学
量子力学
政治
政治学
法学
作者
Yuri F. Zhukovskii,E. A. Kotomin,P. W. M. Jacobs,A. M. Stoneham
标识
DOI:10.1103/physrevlett.84.1256
摘要
Our ab initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of metal atoms to oxide surfaces. The results for electron (F(0)(s)) and hole (V(0)(s)) centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a MgO(100) surface, combined with previous studies for charged defects, support earlier ideas of the mechanism of radiation-enhanced adhesion of nonreactive metals on oxide substrates. The results suggest that some optical control of adhesion energies is possible through charge transfer.
科研通智能强力驱动
Strongly Powered by AbleSci AI