Ab initio molecular dynamics on the Ge(100) surface

Ab initio molecular dynamics on the Ge(100) surface. Needels, M., Payne, M. C., & Joannopoulos, J. D. Physical Review Letters, 58(17):1765, 1987.

Paper doi abstract bibtex

An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4×2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11¯0] direction is discovered which could lead to a new type of symmetry breaking.

@article{needels_ab_1987,
	title = {Ab initio molecular dynamics on the {Ge}(100) surface},
	volume = {58},
	url = {http://link.aps.org/doi/10.1103/PhysRevLett.58.1765},
	doi = {10.1103/PhysRevLett.58.1765},
	abstract = {An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4×2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11¯0] direction is discovered which could lead to a new type of symmetry breaking.},
	number = {17},
	urldate = {2011-04-20},
	journal = {Physical Review Letters},
	author = {Needels, M. and Payne, M. C. and Joannopoulos, J. D.},
	year = {1987},
	pages = {1765},
}

Downloads: 0

{"_id":"3iCRk48TqYJb38n4R","bibbaseid":"needels-payne-joannopoulos-abinitiomoleculardynamicsonthege100surface-1987","author_short":["Needels, M.","Payne, M. C.","Joannopoulos, J. D."],"bibdata":{"bibtype":"article","type":"article","title":"Ab initio molecular dynamics on the Ge(100) surface","volume":"58","url":"http://link.aps.org/doi/10.1103/PhysRevLett.58.1765","doi":"10.1103/PhysRevLett.58.1765","abstract":"An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4×2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11¯0] direction is discovered which could lead to a new type of symmetry breaking.","number":"17","urldate":"2011-04-20","journal":"Physical Review Letters","author":[{"propositions":[],"lastnames":["Needels"],"firstnames":["M."],"suffixes":[]},{"propositions":[],"lastnames":["Payne"],"firstnames":["M.","C."],"suffixes":[]},{"propositions":[],"lastnames":["Joannopoulos"],"firstnames":["J.","D."],"suffixes":[]}],"year":"1987","pages":"1765","bibtex":"@article{needels_ab_1987,\n\ttitle = {Ab initio molecular dynamics on the {Ge}(100) surface},\n\tvolume = {58},\n\turl = {http://link.aps.org/doi/10.1103/PhysRevLett.58.1765},\n\tdoi = {10.1103/PhysRevLett.58.1765},\n\tabstract = {An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4×2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [11¯0] direction is discovered which could lead to a new type of symmetry breaking.},\n\tnumber = {17},\n\turldate = {2011-04-20},\n\tjournal = {Physical Review Letters},\n\tauthor = {Needels, M. and Payne, M. C. and Joannopoulos, J. D.},\n\tyear = {1987},\n\tpages = {1765},\n}\n\n\n\n","author_short":["Needels, M.","Payne, M. C.","Joannopoulos, J. D."],"key":"needels_ab_1987","id":"needels_ab_1987","bibbaseid":"needels-payne-joannopoulos-abinitiomoleculardynamicsonthege100surface-1987","role":"author","urls":{"Paper":"http://link.aps.org/doi/10.1103/PhysRevLett.58.1765"},"metadata":{"authorlinks":{}},"downloads":0,"html":""},"bibtype":"article","biburl":"https://bibbase.org/zotero/robertorobles","dataSources":["8vvu6PNxwEyxJxvhj"],"keywords":[],"search_terms":["initio","molecular","dynamics","100","surface","needels","payne","joannopoulos"],"title":"Ab initio molecular dynamics on the Ge(100) surface","year":1987}