Interface Characteristics at an Organic/Metal Junction: Pentacene on Cu Stepped Surfaces

The adsorption of pentacene on Cu(221), Cu(511) and Cu(911) is investigated using density functional theory (DFT) with the self-consistent inclusion of van der Waals (vdW) interactions. Cu(211) is a vicinal of Cu(111) while Cu(511) and (911) are vicinals of Cu(100). For all the three surfaces, we found pentacene to prefer to adsorb parallel to the surface and near the steps. The addition of vdW interactions resulted in an enhancement in adsorption energies, with reference to the PBE functional, of around 2 eV. With vdWs inclusion, the adsorption energies were found to be 2.98 eV, 3.20 eV and 3.49 eV for Cu(211), Cu(511) and Cu(911) respectively. These values reflect that pentacene adsorbs stronger on (100) terraces with a preference for larger terraces. The molecule tilts upon adsorption with a small tilt angle on the (100) vicinals (about a few degrees) as compared to a large one on Cu(221) where the tilt angle is found to be about 20o. We find that the adsorption results in a net charge transfer to the molecule of ~1 electron, for all surfaces.Comment: 11 pages, 4 figure

Subresultants and Generic Monomial Bases

Given n polynomials in n variables of respective degrees d_1,...,d_n, and a set of monomials of cardinality d_1...d_n, we give an explicit subresultant-based polynomial expression in the coefficients of the input polynomials whose non-vanishing is a necessary and sufficient condition for this set of monomials to be a basis of the ring of polynomials in n variables modulo the ideal generated by the system of polynomials. This approach allows us to clarify the algorithms for the Bezout construction of the resultant.Comment: 22 pages, uses elsart.cls. Revised version accepted for publication in the Journal of Symbolic Computatio

Skew group algebras, invariants and Weyl Algebras

The aim of this paper is two fold: First to study finite groups $G$ of automorphisms of the homogenized Weyl algebra $B_{n}$, the skew group algebra $B_{n}\ast G$, the ring of invariants $B_{n}^{G}$, and the relations of these algebras with the Weyl algebra $A_{n}$, with the skew group algebra $A_{n}\ast G$, and with the ring of invariants $A_{n}^{G}$. Of particular interest is the case $n=1$. In the on the other hand, we consider the invariant ring \QTR{sl}{C}[X]^{G} of the polynomial ring $K[X]$ in $n$ generators, where $G$ is a finite subgroup of Gl(n,\QTR{sl}{C}) such that any element in $G$ different from the identity does not have one as an eigenvalue. We study the relations between the category of finitely generated modules over \QTR{sl}{C}[X]^{G} and the corresponding category over the skew group algebra \QTR{sl}{C}% [X]\ast G. We obtain a generalization of known results for $n=2$ and $G$ a finite subgroup of $Sl(2,C)$. In the last part of the paper we extend the results for the polynomial algebra $C[X]$ to the homogenized Weyl algebra $B_{n}$