title: Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd-X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N.
abstract: Parameters for CdX, SeX, and TeX (X = H, C, N, O, S, Se, Te, and Cd) have been generated within the self-consistent-charge density-functional tight-binding (SCC-DFTB) framework. The approach has been tested against ab initio density-functional theory calculations for the relevant bulk phases, surfaces, nanowires, and small molecular systems. The SCC-DFTB approach reproduces structural, electronic, and energetic properties very well, demonstrating that the developed parameters are fully transferable among different chemical environments.
authors.affiliation: Department of Chemistry, Visva-Bharati University , Santiniketan- 731235, India.
authors.forename: Sunandan
authors.initials: S
authors.lastname: Sarkar
authors.affiliation: Department of Chemistry, Visva-Bharati University , Santiniketan- 731235, India.|Institute of Theoretical Physics and Astrophysics, University of Kiel , D-24098, Kiel, Germany.
authors.forename: Sougata
authors.initials: S
authors.lastname: Pal
authors.affiliation: Department of Chemistry, Visva-Bharati University , Santiniketan- 731235, India.
authors.forename: Pranab
authors.initials: P
authors.lastname: Sarkar
authors.affiliation: BCCMS, University of Bremen , Am Fallturm 1, 28359, Bremen, Germany.
authors.forename: A L
authors.initials: AL
authors.lastname: Rosa
authors.affiliation: BCCMS, University of Bremen , Am Fallturm 1, 28359, Bremen, Germany.
authors.forename: Th
authors.initials: T
authors.lastname: Frauenheim