3 papers
cond-mat.mtrl-sci2008
First-principles and semi-empirical van der Waals study of thymine on Cu(110) surface
V. Caciuc, N. Atodiresei, P. Lazic +2
In this study we investigated by means of density functional theory calculations the adsorption geometry and bonding mechanism of a single thymine (CHNO) molecule o…
cond-mat.mtrl-sci2008
JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density functional theory
P. Lazic, N. Atodiresei, M. Alaei +3
Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy f…
cond-mat.mtrl-sci2008
The nonlocal correlation: A key to the solution of the CO adsorption puzzle
P. Lazic, M. Alaei, N. Atodiresei +3
We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late 4d and 5d transition metals. In an attempt to solve the well-known CO adsor…