title: Desorption of n-alkanes from graphene: a van der Waals density functional study.
abstract: A recent study of temperature-programmed desorption (TPD) measurements of small linear alkane molecules (n-alkanes, with formula C(N)H(2N+2)) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption energy with increasing n-alkane chain length N. We here present a van der Waals density functional study of the desorption barrier energy of the ten smallest n-alkanes (of carbon chain length N = 1-10) from graphene. We find linear scaling with N, including a non-zero intercept with the energy axis, i.e. an offset at the extrapolation to N = 0. This calculated offset is quantitatively similar to the results of the TPD measurements. From further calculations of the polyethylene polymer we offer a suggestion for the origin of the offset.
authors.affiliation: Microtechnology and Nanoscience, MC2, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
authors.forename: Elisa
authors.initials: E
authors.lastname: Londero
authors.forename: Emma K
authors.initials: EK
authors.lastname: Karlson
authors.forename: Marcus
authors.initials: M
authors.lastname: Landahl
authors.forename: Dimitri
authors.initials: D
authors.lastname: Ostrovskii
authors.forename: Jonatan D
authors.initials: JD
authors.lastname: Rydberg
authors.forename: Elsebeth
authors.initials: E
authors.lastname: Schröder
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D006108:Graphite / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D011108:Polymers / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000473:Alkanes; D011108:Polymers; D006108:Graphite