Biomaterial Database

A density functional theory study of Mn nanowires on the Si(001) surface. 2011

Alex M P Sena, and David R Bowler

Thomas Young Centre, UCL, Gower St, London WC1E 6BT, UK.

The structure of experimentally observed Mn nanolines on the Si(001) surface is investigated using density functional theory (DFT) and the DFT + U method. A candidate line structure consisting of a two-atom sub-unit is proposed, based on total energy and appearance in simulated scanning tunnelling microscopy images. The electronic and magnetic properties of this structure are investigated. The atoms in the line are strongly antiferromagnetically coupled with individual Mn atoms having moments of 4 µ(B). The atoms in the sub-unit are seen to move further apart by 0.57 Å upon forcing ferromagnetic alignment.

UI	MeSH Term	Description	Entries
D007501	Iron	A metallic element with atomic symbol Fe, atomic number 26, and atomic weight 55.85. It is an essential constituent of HEMOGLOBINS; CYTOCHROMES; and IRON-BINDING PROTEINS. It plays a role in cellular redox reactions and in the transport of OXYGEN.	Iron-56,Iron 56
D008280	Magnetics	The study of MAGNETIC PHENOMENA.	Magnetic
D008345	Manganese	A trace element with atomic symbol Mn, atomic number 25, and atomic weight 54.94. It is concentrated in cell mitochondria, mostly in the pituitary gland, liver, pancreas, kidney, and bone, influences the synthesis of mucopolysaccharides, stimulates hepatic synthesis of cholesterol and fatty acids, and is a cofactor in many enzymes, including arginase and alkaline phosphatase in the liver. (From AMA Drug Evaluations Annual 1992, p2035)
D008956	Models, Chemical	Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment.	Chemical Models,Chemical Model,Model, Chemical
D008968	Molecular Conformation	The characteristic three-dimensional shape of a molecule.	Molecular Configuration,3D Molecular Structure,Configuration, Molecular,Molecular Structure, Three Dimensional,Three Dimensional Molecular Structure,3D Molecular Structures,Configurations, Molecular,Conformation, Molecular,Conformations, Molecular,Molecular Configurations,Molecular Conformations,Molecular Structure, 3D,Molecular Structures, 3D,Structure, 3D Molecular,Structures, 3D Molecular
D003198	Computer Simulation	Computer-based representation of physical systems and phenomena such as chemical processes.	Computational Modeling,Computational Modelling,Computer Models,In silico Modeling,In silico Models,In silico Simulation,Models, Computer,Computerized Models,Computer Model,Computer Simulations,Computerized Model,In silico Model,Model, Computer,Model, Computerized,Model, In silico,Modeling, Computational,Modeling, In silico,Modelling, Computational,Simulation, Computer,Simulation, In silico,Simulations, Computer
D004581	Electronics	The study, control, and application of the conduction of ELECTRICITY through gases or vacuum, or through semiconducting or conducting materials. (McGraw-Hill Dictionary of Scientific and Technical Terms, 6th ed)	Electronic
D000327	Adsorption	The adhesion of gases, liquids, or dissolved solids onto a surface. It includes adsorptive phenomena of bacteria and viruses onto surfaces as well. ABSORPTION into the substance may follow but not necessarily.	Adsorptions
D012825	Silicon	A trace element that constitutes about 27.6% of the earth's crust in the form of SILICON DIOXIDE. It does not occur free in nature. Silicon has the atomic symbol Si, atomic number 14, and atomic weight [28.084; 28.086].	Silicon-28,Silicon 28
D013499	Surface Properties	Characteristics or attributes of the outer boundaries of objects, including molecules.	Properties, Surface,Property, Surface,Surface Property