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Simulation and modeling of nanostructures and complex materials


Nanoscience is intrinsically a multidisciplinary endeavour, which requires a variety of different techniques. However, it is also fundamental that groups involved in research in this field have competence in specific areas. Computer simulations, in particular, is one of such areas. With the advent of more powerful computers and algorithms for the solution of the Schrödinger equation, it is nowadays possible to perform highly sophisticated and precise theoretical studies of realistic systems with hundreds of atoms, in particular via the use of the Density Functional Theory (DFT). The breadth of problems that our group has been studying is quite impressive, ranging from rather simple systems, such as small molecules and crystallyne solids, to complex structures, like amorphous solids and nanowires. These studies belong to a new era of computer simulations, where it is now possible not only to predict the properties of new materials in silico, but also design completely new materials in a computer. It is also currently possible to investigate non-equilibrium situations, like the charge transport across a nanodevice. The present Project is, in some sense, a continuation of our previous Project (Grant 01/13008-2, entitled Computational Simulation of Nanostructured Materials), which has been highly successful. The particular systems and topics that we plan to study are: (i) charge transport across nanosystems; (ii) multiscale methods; (iii) thermodynamics of nanostrutures; (iv) semiconductor nanowires; (v) complex systems, where we intend to study, in particular, phase transitions, HfO2, and ice; and (vi) dynamical evolution of metallic nanowires. (AU)

Articles published in Pesquisa FAPESP Magazine about the research grant:
Atomic jewelry 
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Welcome impurities 

Scientific publications (7)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
ROCHA, A. R.; ROSSI, MARIANA; DA SILVA, ANTONIO J. R.; FAZZIO, A. Realistic calculations of carbon-based disordered systems. JOURNAL OF PHYSICS D-APPLIED PHYSICS, v. 43, n. 37 SEP 2 2010. Web of Science Citations: 11.
HOBI, JR., EDWIN; PONTES, RENATO B.; FAZZIO, A.; DA SILVA, ANTONIO J. R. Formation of atomic carbon chains from graphene nanoribbons. Physical Review B, v. 81, n. 20, p. 201406, 2010. Web of Science Citations: 36.
HOBI JR‚ E.; FAZZIO‚ A.; DA SILVA‚ A.J.R. Temperature and Quantum Effects in the Stability of Pure and Doped Gold Nanowires. Physical Review Letters, v. 100, n. 5, p. 56104, 2008.
ROCHA‚ A.R.; PADILHA‚ JE; FAZZIO‚ A.; DA SILVA‚ A.J.R. Transport properties of single vacancies in nanotubes. Physical Review B, v. 77, n. 15, p. 153406, 2008.
ROCHA‚ AR; ROSSI‚ M.; FAZZIO‚ A.; DA SILVA‚ A.J.R. Designing real nanotube-based gas sensors. Physical Review Letters, v. 100, n. 17, p. 176803, 2008.
SCOPEL‚ W.L.; DA SILVA‚ A.J.R.; FAZZIO‚ A. Amorphous HfO_ {2} and Hf_ {1- x} Si_ {x} O via a melt-and-quench scheme using ab initio molecular dynamics. Physical Review B, v. 77, n. 17, p. 172101, 2008.
AMORIM‚ R.G.; FAZZIO‚ A.; ANTONELLI‚ A.; NOVAES‚ F.D.; DA SILVA‚ A.J.R. Divacancies in graphene and carbon nanotubes. Nano Letters, v. 7, n. 8, p. 2459-2462, 2007.

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