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標題: Ab initio Study of Atomic Hydrogen on ZnO Surfaces
作者: Siao, Yu-Jin;Liu, Po-Liang;Wu, Yen-Ting
Contributors: 國立中興大學精密工程研究所
National Chung Hsing University,Graduate Institute of Precision Engineering
Miao-zhen Luo
日期: 2011-12
Issue Date: 2012-10-19 16:38:04 (UTC+8)
Publisher: The Japan Society of Applied Physics
摘要: The first-principles density functional theory is used to study the interaction of atomic hydrogen with ZnO surfaces. We find that atomic-hydrogen environments significantly reduce ZnO surface formation energies with hydrogen adsorption on the surface. The negative surface energy of the O-terminated ZnO(0001) surface is demonstrated in the O- and H-rich limits. The roughening and damage of ZnO surfaces are discussed in the context of the fluctuation of the surface formation energy.
Relation: Applied Physics Express, Volume 4, Page(s) 125601.
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