The Virtual NanoLab for understanding Nanotechnologies Kurt Stokbro Atomistix A/S

“Experiment simply cannot do it alone – Theory and modeling are essential.” “Furthermore, we need to understand the critical roles that surfaces and interfaces play in nanostructured materials ” US National Science and Technology Council The Interagency Working Group on NanoScience, Engineering and Technology (IWGN, 1999)

Atomistic modeling: A wave on top of the nanotechnology wave AM is growing in relative importance Atomic scale modeling R&D expenditure will grow relatively much faster than expenditures for experimental research Experimental R&D Expenditures: 50 % AM R&D Expenditures: 50 % : 20 % AM 80 % experiment

Today’s use of software is limited and primarily for materials, chemistry and life science applications Today’s use of software is limited and primarily for materials, chemistry and life science applications Materials Electronics Chemicals Life Sciences Software

NANOTECHNOLOGY All sectors can benefit from software NANOTECHNOLOGY All sectors can benefit from software Materials Electronics Chemicals Life Sciences Nanotechnology Design Automation Software

Atomistix A/S

Founders/Managers Dr. Jeremy Taylor, Ph.D. in physics Main developer of McDCAL at McGill University in Canada Co-developer of TranSIESTA VP (Product Development) of Atomistix Dr. Thomas Magnussen: Ph.D. in chemical engineering, MBA (INSEAD) 25 years experience in science, technology and business development CEO of Atomistix Incorporated November 2003 by four founders/managers Incorporated November 2003 by four founders/managers Dr. Kurt Stokbro, Ph.D. in physics Professor at Niels Bohr Institute, University of Copenhagen Recognized researcher in the field of atomic scale modeling VP (Business Development) of Atomistix Prof. Hong Guo, Ph.D. in physics Professor at McGill University Recognized researcher in the fields of charge and spin transport theory, and device modeling VP (Scientific Research) of Atomistix

Atomistix A/S Mail address: Niels Bohr Institute Rockefeller Complex Juliane Maries Vej 30 DK-2100 Copenhagen Office address: Henrik Harpestrengs Vej 5 DK-2100 Copenhagen Denmark Phone Fax Atomistix has attracted a strong team of leading experts in nanotechnology modeling and technology marketing The team Today

Montreal Copenhagen Singapore Atomistix is pursuing a global strategy Establishing subsidiaries in Asia and North America

Montreal Atomistix is establishing distribution channels around the world Japan: Cybernet Systems China: Hong Cam Taiwan: Pitotech World Scientific Publishing Worldwide promotion & marketing

Atomistix’s products

Conventional Density Functional Theory (DFT) solves two kinds of problems: Finite isolated system Periodic systems Molecular device is neither finite nor periodic Device model: Gaussian-98 DMOL(accelrys) VASP CASTEP(accelerys) Atomistix Tool Kit (TranSIESTA-C)

toolkit Development history SIESTA FORTRAN code Developed by 3 scientific groups in Spain. TranSIESTA FORTRAN code Developed at the Technical University of Denmark. McDCAL C code Developed at McGill University Montreal. Atomistix Tool Kit and TranSIESTA-C C++ code in development at the Niels Bohr Institute, the Technical University of Denmark, and McGill University

Reputation of McDcal-Transiesta: 16 invited talks at international conferences in Over 30 invited talks at conferences since Highlights: Invited talk at the March Meeting of American Physical Society, 2002; 2004; invited talk at American Chemical Society 2003; Keynote speaker at Trends in Nanotechnology Over 30 papers published in high impact journals by the collaboration since About 100 research groups use the packages and the list is growing. Students hired by: Harvard, Cornell, HP-Labs, NASA, and several other US institutions. Strong interests by industry.

Atomistix Virtual NanoLab Virtual NanoLab User-friendly modeling of nanotechnology Atomistix Tool Kit (ATK) State-of-the-art quantum-mechanical models Density functional theory, non-equilibrium Green’s function, pseudopotentials, numerical basis sets, semi-empirical models, etc. Nanoscope Energy Spectrometer Crystal Grower & Manipulator Molecule Crystal Two-probe

Market segmentsCurrent marketPotential market 1. Electronics Molecular electronicsX Carbon nanotubesX Semiconductor devices(X) SpintronicsX Plastic electronicsX 2. Equipment STM and other equipmentX 3. Life sciences Bio moleculesX Bio systemsX 4. Chemistry Surface propertiesX Molecular thermodynamicsX 5. Material science General material modellingX 6. Education Student’s editionX Atomistix Virtual NanoLab

New developments VNL Components (ease of use, functionality) Molecular electronics builder Nanotube builder Interface builder One-probe surface science Module (STM, LEED, AFM,... ) Solid state experimental module (NMR, XPS,...) ATK Components (efficiency, accuracy, functionality) Spin DFT functionals (GGA, Full exchange,...) Parallel version Semi empirical methods (Extended huckel, AM1, O(N) methods PAW PW, Gaussian orbitals Transient transport k·p

New module for Large scale quantum simulations Goal: atoms on a supercomputer MD simulation of 5000 atoms on one CPU, to be released 2005/2006

Further Info: visit our booth See DEMO of Virtual NanoLab Get the Carbon NanoTube periodic Table Get 2 months free trial version of Virtual NanoLab

Applications

Transport in nanotubes TubeDefectTube Stone-Wales defect in (10,10)-nanotube (440 atoms) Meta stableGround State Mozos, PRB 65,

Metal-tube contacts MCDCAL: J. Taylor, H. Guo, J. Wang, PRB 63, (2001). J. Taylor, Ph.D thesis (2000);

Tube-tube capacitance (12,0)/(6,6) junction (12,12)-(5,5) nanotube junction Zero conductance due to angular momentum mismatch Hong Guo et. Al.

MOS, Spintronics

Silicon -  -Cristobalite - Silicon Si-SiO 2 -Si interface

Transmission Si-SiO 2 -Si interface

NEGF-DFT implementation ATK allows one to analyze charge transport from atomistic first principles without any phenomenological parameters. Direct quantitative comparisons can now be made to measured data, on molecules with very large resistances. ATK is based on a modern code design which allows easy extension to handle many future atomic-scale modeling tasks. Atomistix Virtual NanoLab provides an intuitive user interface to nanoscale simulations with ATK. Summary