Electronics of Ba adsorbed on Ge(001)

被引：1
作者：
Puchalska, A. [1 ]
Jurczyszyn, L. [1 ]
Koczorowski, W. [2 ]
Czajka, R. [2 ]
Radny, M. W. [2 ,3 ]
机构：
[1] Univ Wroclaw, Inst Expt Phys, Pl Maksa Borna 9, PL-50204 Wroclaw, Poland
[2] Poznan Univ Tech, Inst Phys, Ul Piotrowo 3, PL-60965 Poznan, Poland
[3] Univ Newcastle, Sch Math & Phys Sci, Newcastle, NSW, Australia
来源：
APPLIED SURFACE SCIENCE | 2019年 / 481卷
关键词：
Ge(001); Barium; Electronic structure; Density functional theory; Adsorption; GENERALIZED GRADIENT APPROXIMATION; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; SR ADSORPTION; INTERFACE; GROWTH; OXIDES; SILICON; STM;
D O I：
10.1016/j.apsusc.2019.03.183
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Electronic structures of experimentally verified on-top and incorporated configurations for the Ba/Ge(001) adsorption system is discussed. It is shown that the Ba-Ge interaction in both phases is predominantly ionic in nature. It is also demonstrated that this adatom-substrate interaction governs the formation of the extended on-top and the incorporated phases. In the latter the Ba adatoms interact with the second layer Ge atoms resulting in the formation of the unoccupied dangling bonds on the remaining surface Ge dimers.
引用
收藏
页码：1474 / 1482
页数：9
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