Work Package 2

Graphene-material STM simulation

WP2 will be strongly bonded to WP1, since ab initio results will be used as inputs for the STM simulation. These simulations will allow a complete characterization of graphene imperfections (defects, impurities...) or new functionalities (doping, graphene patterning,..) and will be also connected to experimental measurements performed at Néel Institute. Extension of existing codes developed by the Ecole Polytechnique of Montréal and the company NANOTIMES will be achieved within this WP. An efficient master-slave parallel scheme especially suited for large scale problems has been recently developed by the École Polytechnique of Montréal [Janta 2008]. Within the NANOSIM_GRAPHENE project, a new generation of parallel scanning tunneling microscopy (STM) simulator will be developed to accelerate the production of high quality STM images of graphene based materials. This will be done in collaboration with the NANOTIMES Company (http://www.nanotimes-corp.com/) that will further implement novel functionalities of the Nt_Scholar and Nt_STM versions of their commercial codes, and benchmark the commercial codes for the STM study of graphene based materials and devices.

Coordinated by Cristina Bena (LPS-Orsay)

Personnel

Name E-mail Address Phone Number
Alain Rochefort alain.rochefort@polymtl.ca 1-514-340-4711 ext. 3901
Christina Bena cristinabena@gmail.com
Fabien Archambault Fabien.archambault@nanotimes.fr +33 (0)9 52 45 51 77
Laurence Magaud laurence.magaud@grenoble.cnrs.fr +33 4 76 88 74 63
Michael Magoga michael.magoga@nanotimes-corp.com