Contrasting bonding behaviors of 3 d transition metal atoms with graphite and C 60
نویسندگان
چکیده
Antonis N. Andriotis,* Madhu Menon, and George E. Froudakis Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 71110 Heraklio, Crete, Greece Department of Physics and Astronomy, University of Kentucky, Lexington, Kentucky 40506-0055 Center for Computational Sciences, University of Kentucky, Lexington, Kentucky 40506-0045 Department of Chemistry, University of Crete, P.O. Box 1470, Heraklio, Crete, Greece 71409 ~Received 26 January 2000!
منابع مشابه
Curvature dependence of the metal catalyst atom interaction with carbon nanotubes walls
Interactions of the transition metal atoms with carbon nanotube walls are investigated using a tight-binding molecular dynamics method that allows for spin unrestricted geometry optimization. Comparison with the results for bonding on graphite indicates major differences in bonding sites, magnetic moments and the direction of charge transfer. The significant values of magnetic moments obtained ...
متن کاملDesign of Biosensors Based Transition-Metal Dichalcogenide for DNA-base Detection: A First-Principles Density Functional Theory Study
The main function purpose of nanobiosensors is to sense a biologically specific material and the kind of sensing platform and doping engineering has been an emerging topic and plays an important role in monolayer molybdenum disulfide (mMoS2). In this paper, we theoretically reveal the electronic structures of mMoS2 doped by 3d transition metals. Furthermore, adsorption of nucleic acid [Adenine ...
متن کاملInvestigation of NMR Shielding Tensors of Para-Sulfonato-calix 141 arene Complexation with some of Alkali metal atoms
Calixarenes are a readily available and important class of macrocycles in supramolecularchemistry. Calixarenes have generated considerable interest due to their basket shaped structureand as useful building blocks to synthesize selective receptors for the guest species, notably alkali,alkaline earth, lanthanide and transition metal cations. In this work studied on the complexingproperties of a ...
متن کاملStructural properties of metal - benzene , M n ð benzene Þ m , M 1⁄4 Ni , V complexes : an ab initio study
Interactions of Ni and V with benzene (Bz)-molecules are investigated using ab initio methods and tight-binding molecular dynamics (TBMD) simulations. The differences in the behavior for Ni and V is found to be consistent with their similar contrasting bonding behavior found in interactions with graphite, C60 and carbon nanotubes. 2001 Elsevier Science B.V. All rights reserved. The interactions...
متن کاملStabilization of Si-based cage clusters and nanotubes by encapsulation of transition metal atoms
The encapsulation of metal atoms within Si-based cage clusters leads to stable metal-encapsulated Si cage clusters (Si-cc). The present work investigates the effect of encapsulation of transition metal atoms (TMAs). We show that the filling factor of the d-band of the TMA is the dominant factor determining the structural configuration of the Si-cc. This results in a contrasting bonding and magn...
متن کامل