Relaxation and electronic states of Au(100), (110) and (111) surfaces. Guan, L., Li, X., Li, Q., Guo, J., Jin, L., Zhao, Q., & Liu, B. Solid State Communications, 149(37–38):1561–1564, October, 2009. ![Relaxation and electronic states of Au(100), (110) and (111) surfaces [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z -axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.
@article{guan_relaxation_2009,
title = {Relaxation and electronic states of {Au}(100), (110) and (111) surfaces},
volume = {149},
issn = {0038-1098},
url = {http://www.sciencedirect.com/science/article/pii/S0038109809003299},
doi = {10.1016/j.ssc.2009.05.046},
abstract = {Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z -axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.},
number = {37–38},
urldate = {2014-07-24},
journal = {Solid State Communications},
author = {Guan, Li and Li, Xu and Li, Qiang and Guo, Jianxin and Jin, Litao and Zhao, Qingxun and Liu, Baoting},
month = oct,
year = {2009},
keywords = {A. Metal, A. Surfaces and interfaces, C. Electronic states, E. First-principles calculations},
pages = {1561--1564},
}
Downloads: 0
{"_id":"eB8og3fMa7KupzJDS","bibbaseid":"guan-li-li-guo-jin-zhao-liu-relaxationandelectronicstatesofau100110and111surfaces-2009","author_short":["Guan, L.","Li, X.","Li, Q.","Guo, J.","Jin, L.","Zhao, Q.","Liu, B."],"bibdata":{"bibtype":"article","type":"article","title":"Relaxation and electronic states of Au(100), (110) and (111) surfaces","volume":"149","issn":"0038-1098","url":"http://www.sciencedirect.com/science/article/pii/S0038109809003299","doi":"10.1016/j.ssc.2009.05.046","abstract":"Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z -axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.","number":"37–38","urldate":"2014-07-24","journal":"Solid State Communications","author":[{"propositions":[],"lastnames":["Guan"],"firstnames":["Li"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Xu"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Qiang"],"suffixes":[]},{"propositions":[],"lastnames":["Guo"],"firstnames":["Jianxin"],"suffixes":[]},{"propositions":[],"lastnames":["Jin"],"firstnames":["Litao"],"suffixes":[]},{"propositions":[],"lastnames":["Zhao"],"firstnames":["Qingxun"],"suffixes":[]},{"propositions":[],"lastnames":["Liu"],"firstnames":["Baoting"],"suffixes":[]}],"month":"October","year":"2009","keywords":"A. Metal, A. Surfaces and interfaces, C. Electronic states, E. First-principles calculations","pages":"1561–1564","bibtex":"@article{guan_relaxation_2009,\n\ttitle = {Relaxation and electronic states of {Au}(100), (110) and (111) surfaces},\n\tvolume = {149},\n\tissn = {0038-1098},\n\turl = {http://www.sciencedirect.com/science/article/pii/S0038109809003299},\n\tdoi = {10.1016/j.ssc.2009.05.046},\n\tabstract = {Using a first-principles method based on density functional theory, we investigate the surface relaxation and electronic states of Au(100), (110) and (111) surfaces. The calculated results show that the relaxations of the (100) and (110) surfaces of the metal are inward relaxations. However, the Au(111) surface shows an ‘anomalous’ outward relaxation, although several previous theoretical studies have predicted inward relaxations that are contrary to the experimental measurements. Electronic densities of states and the respective charge density distribution along the Z -axis of the relaxed surfaces are analyzed, and the origin of inward and outward relaxation is discussed in detail.},\n\tnumber = {37–38},\n\turldate = {2014-07-24},\n\tjournal = {Solid State Communications},\n\tauthor = {Guan, Li and Li, Xu and Li, Qiang and Guo, Jianxin and Jin, Litao and Zhao, Qingxun and Liu, Baoting},\n\tmonth = oct,\n\tyear = {2009},\n\tkeywords = {A. Metal, A. Surfaces and interfaces, C. Electronic states, E. First-principles calculations},\n\tpages = {1561--1564},\n}\n\n\n\n\n\n\n\n","author_short":["Guan, L.","Li, X.","Li, Q.","Guo, J.","Jin, L.","Zhao, Q.","Liu, B."],"key":"guan_relaxation_2009","id":"guan_relaxation_2009","bibbaseid":"guan-li-li-guo-jin-zhao-liu-relaxationandelectronicstatesofau100110and111surfaces-2009","role":"author","urls":{"Paper":"http://www.sciencedirect.com/science/article/pii/S0038109809003299"},"keyword":["A. Metal","A. Surfaces and interfaces","C. Electronic states","E. First-principles calculations"],"metadata":{"authorlinks":{}},"downloads":0,"html":""},"bibtype":"article","biburl":"https://bibbase.org/zotero/robertorobles","dataSources":["8vvu6PNxwEyxJxvhj"],"keywords":["a. metal","a. surfaces and interfaces","c. electronic states","e. first-principles calculations"],"search_terms":["relaxation","electronic","states","100","110","111","surfaces","guan","li","li","guo","jin","zhao","liu"],"title":"Relaxation and electronic states of Au(100), (110) and (111) surfaces","year":2009}