@article{blonski_pt_2012,
	title = {Pt on graphene monolayers supported on a {Ni}(111) substrate: {Relativistic} density-functional calculations},
	volume = {136},
	issn = {0021-9606, 1089-7690},
	shorttitle = {Pt on graphene monolayers supported on a {Ni}(111) substrate},
	url = {http://scitation.aip.org/content/aip/journal/jcp/136/7/10.1063/1.3684891},
	doi = {10.1063/1.3684891},
	abstract = {The structural, energetic, and magnetic properties of Pt atoms and dimers adsorbed on a Ni-supported graphene layer have been investigated using density-functional calculations, including the influence of dispersion forces and of spin-orbit coupling.Dispersion forces are found to be essential to stabilize a chemisorbed graphene layer on the Ni(111) surface. The presence of the Ni-substrate leads not only to a stronger interaction of Pt atoms and dimers with graphene but also to a locally increased binding between graphene and the substrate and a complex reconstruction of the adlayer. The stronger binding of the dimer also stabilizes a flat adsorption geometry in contrast to the upright geometry on a free-standing graphene layer. These effects are further enhanced by dispersion corrections. Isolated Pt adatoms and flat dimers are found to be non-magnetic, while an upright Pt dimer has strongly anisotropic spin and orbital moments. For the clean C/Ni(111) system, we calculate an in-plane magnetic anisotropy, which is also conserved in the presence of isolated Pt adatoms. Surprisingly, upright Pt-dimers induce a re-orientation of the easy magnetic axis to a direction perpendicular to the surface, in analogy to Pt2 on a free-standing graphene layer and to the axial anisotropy of a gas-phase Pt2 dimer.},
	number = {7},
	urldate = {2013-12-11},
	journal = {The Journal of Chemical Physics},
	author = {Błoński, Piotr and Hafner, Jürgen},
	month = feb,
	year = {2012},
	keywords = {Atomic magnetic properties, Blonski, Dispersion, Spin orbit interactions, Strong interactions, adsorption, density functional theory, graphene, magnetic anisotropy, magnetic moments, nickel},
	pages = {074701},
}

{"_id":"t8gcXdskLSJSxdb7c","bibbaseid":"boski-hafner-ptongraphenemonolayerssupportedonani111substraterelativisticdensityfunctionalcalculations-2012","author_short":["Błoński, P.","Hafner, J."],"bibdata":{"bibtype":"article","type":"article","title":"Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations","volume":"136","issn":"0021-9606, 1089-7690","shorttitle":"Pt on graphene monolayers supported on a Ni(111) substrate","url":"http://scitation.aip.org/content/aip/journal/jcp/136/7/10.1063/1.3684891","doi":"10.1063/1.3684891","abstract":"The structural, energetic, and magnetic properties of Pt atoms and dimers adsorbed on a Ni-supported graphene layer have been investigated using density-functional calculations, including the influence of dispersion forces and of spin-orbit coupling.Dispersion forces are found to be essential to stabilize a chemisorbed graphene layer on the Ni(111) surface. The presence of the Ni-substrate leads not only to a stronger interaction of Pt atoms and dimers with graphene but also to a locally increased binding between graphene and the substrate and a complex reconstruction of the adlayer. The stronger binding of the dimer also stabilizes a flat adsorption geometry in contrast to the upright geometry on a free-standing graphene layer. These effects are further enhanced by dispersion corrections. Isolated Pt adatoms and flat dimers are found to be non-magnetic, while an upright Pt dimer has strongly anisotropic spin and orbital moments. For the clean C/Ni(111) system, we calculate an in-plane magnetic anisotropy, which is also conserved in the presence of isolated Pt adatoms. Surprisingly, upright Pt-dimers induce a re-orientation of the easy magnetic axis to a direction perpendicular to the surface, in analogy to Pt2 on a free-standing graphene layer and to the axial anisotropy of a gas-phase Pt2 dimer.","number":"7","urldate":"2013-12-11","journal":"The Journal of Chemical Physics","author":[{"propositions":[],"lastnames":["Błoński"],"firstnames":["Piotr"],"suffixes":[]},{"propositions":[],"lastnames":["Hafner"],"firstnames":["Jürgen"],"suffixes":[]}],"month":"February","year":"2012","keywords":"Atomic magnetic properties, Blonski, Dispersion, Spin orbit interactions, Strong interactions, adsorption, density functional theory, graphene, magnetic anisotropy, magnetic moments, nickel","pages":"074701","bibtex":"@article{blonski_pt_2012,\n\ttitle = {Pt on graphene monolayers supported on a {Ni}(111) substrate: {Relativistic} density-functional calculations},\n\tvolume = {136},\n\tissn = {0021-9606, 1089-7690},\n\tshorttitle = {Pt on graphene monolayers supported on a {Ni}(111) substrate},\n\turl = {http://scitation.aip.org/content/aip/journal/jcp/136/7/10.1063/1.3684891},\n\tdoi = {10.1063/1.3684891},\n\tabstract = {The structural, energetic, and magnetic properties of Pt atoms and dimers adsorbed on a Ni-supported graphene layer have been investigated using density-functional calculations, including the influence of dispersion forces and of spin-orbit coupling.Dispersion forces are found to be essential to stabilize a chemisorbed graphene layer on the Ni(111) surface. The presence of the Ni-substrate leads not only to a stronger interaction of Pt atoms and dimers with graphene but also to a locally increased binding between graphene and the substrate and a complex reconstruction of the adlayer. The stronger binding of the dimer also stabilizes a flat adsorption geometry in contrast to the upright geometry on a free-standing graphene layer. These effects are further enhanced by dispersion corrections. Isolated Pt adatoms and flat dimers are found to be non-magnetic, while an upright Pt dimer has strongly anisotropic spin and orbital moments. For the clean C/Ni(111) system, we calculate an in-plane magnetic anisotropy, which is also conserved in the presence of isolated Pt adatoms. Surprisingly, upright Pt-dimers induce a re-orientation of the easy magnetic axis to a direction perpendicular to the surface, in analogy to Pt2 on a free-standing graphene layer and to the axial anisotropy of a gas-phase Pt2 dimer.},\n\tnumber = {7},\n\turldate = {2013-12-11},\n\tjournal = {The Journal of Chemical Physics},\n\tauthor = {Błoński, Piotr and Hafner, Jürgen},\n\tmonth = feb,\n\tyear = {2012},\n\tkeywords = {Atomic magnetic properties, Blonski, Dispersion, Spin orbit interactions, Strong interactions, adsorption, density functional theory, graphene, magnetic anisotropy, magnetic moments, nickel},\n\tpages = {074701},\n}\n\n\n\n\n\n\n\n","author_short":["Błoński, P.","Hafner, J."],"key":"blonski_pt_2012","id":"blonski_pt_2012","bibbaseid":"boski-hafner-ptongraphenemonolayerssupportedonani111substraterelativisticdensityfunctionalcalculations-2012","role":"author","urls":{"Paper":"http://scitation.aip.org/content/aip/journal/jcp/136/7/10.1063/1.3684891"},"keyword":["Atomic magnetic properties","Blonski","Dispersion","Spin orbit interactions","Strong interactions","adsorption","density functional theory","graphene","magnetic anisotropy","magnetic moments","nickel"],"metadata":{"authorlinks":{}},"html":""},"bibtype":"article","biburl":"https://bibbase.org/zotero/robertorobles","dataSources":["8vvu6PNxwEyxJxvhj"],"keywords":["atomic magnetic properties","blonski","dispersion","spin orbit interactions","strong interactions","adsorption","density functional theory","graphene","magnetic anisotropy","magnetic moments","nickel"],"search_terms":["graphene","monolayers","supported","111","substrate","relativistic","density","functional","calculations","błoński","hafner"],"title":"Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations","year":2012}