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Title: Adsorption of alkali metals on Ge(001)(2×1) surface

Abstract

Ab initio total energy calculations have been performed for Na, K and Rb adsorption on Ge(001)(2?1) surface. It was found that the adsorption site of AM is AM size dependent. Structural analysis showed that the Ge-Ge dimer bond becomes stronger with increasing AM size. As the coverage increases from 0.5 to 1 ML it turns out that no depolarization effect occurs upon Na adsorption, while this effect become more important with increasing AM size. We also found that for all adsorption systems investigated the germanium surface is metallic and semiconducting for the coverage of 0.5 and 1 ML, respectively.

Authors:
; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
877578
Report Number(s):
PNNL-SA-46784
Journal ID: ISSN 0009-2614; CHPLBC; 8208; KC0201020; TRN: US200608%%427
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemical Physics Letters; Journal Volume: 417; Journal Issue: 1-3
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; GERMANIUM; SURFACE PROPERTIES; RUTHERFORD BACKSCATTERING SPECTROSCOPY; SODIUM; POTASSIUM; RUBIDIUM; DIMERS; Alkali metals; Surface Adsorption; Ge(001) surface; Environmental Molecular Sciences Laboratory

Citation Formats

Xiao, H Y., Zu, Xiaotao, Zhang, Yanfeng, and Gao, Fei. Adsorption of alkali metals on Ge(001)(2×1) surface. United States: N. p., 2006. Web. doi:10.1016/j.cplett.2005.09.103.
Xiao, H Y., Zu, Xiaotao, Zhang, Yanfeng, & Gao, Fei. Adsorption of alkali metals on Ge(001)(2×1) surface. United States. doi:10.1016/j.cplett.2005.09.103.
Xiao, H Y., Zu, Xiaotao, Zhang, Yanfeng, and Gao, Fei. Mon . "Adsorption of alkali metals on Ge(001)(2×1) surface". United States. doi:10.1016/j.cplett.2005.09.103.
@article{osti_877578,
title = {Adsorption of alkali metals on Ge(001)(2×1) surface},
author = {Xiao, H Y. and Zu, Xiaotao and Zhang, Yanfeng and Gao, Fei},
abstractNote = {Ab initio total energy calculations have been performed for Na, K and Rb adsorption on Ge(001)(2?1) surface. It was found that the adsorption site of AM is AM size dependent. Structural analysis showed that the Ge-Ge dimer bond becomes stronger with increasing AM size. As the coverage increases from 0.5 to 1 ML it turns out that no depolarization effect occurs upon Na adsorption, while this effect become more important with increasing AM size. We also found that for all adsorption systems investigated the germanium surface is metallic and semiconducting for the coverage of 0.5 and 1 ML, respectively.},
doi = {10.1016/j.cplett.2005.09.103},
journal = {Chemical Physics Letters},
number = 1-3,
volume = 417,
place = {United States},
year = {Mon Jan 09 00:00:00 EST 2006},
month = {Mon Jan 09 00:00:00 EST 2006}
}