By Hui Li, Yunfang Li, Yezeng He, Yanyan Jiang (auth.), Ali Reza Ashrafi, Franco Cataldo, Ali Iranmanesh, Ottorino Ori (eds.)
Topological Modelling of Nanostructures and prolonged Systems completes and expands upon the formerly released identify inside of this sequence: The arithmetic and Topology of Fullerenes (Vol. four, 2011) by way of amassing the most recent study and advances in fabrics technological know-how at nanoscale. It introduces a brand new speculative sector and novel recommendations like topochemical reactions and coloured reactive topological indices and offers a greater realizing of the physical-chemical behaviors of prolonged structures. additionally, a captivating new family members of space-filling fullerenic crystals is the following analyzed for the 1st time.
Particular realization is given to the basic impacts exercised via long-range connectivity topological mechanisms at the chemical and actual houses of carbon nanostructures. structures consisting in graphenic layers with structural and topological defects are investigated of their digital and magnetic behaviors additionally in presence of steel debris.
More in particular, the e-book makes a speciality of:
- digital houses of low dimensional nanostructures together with negatively-curved carbon surfaces;
Pariser-Parr-Pople version hamiltonian method of graphene studies;
- Topochemistry and Toporeactcivity of prolonged sp2-nanocarbons: PAH, fullerenes, nanoribbons, Moebius-like nanoribbons, nanotubes and grapheme;
- Novel type of crystal networks bobbing up from spanning fullerenes;
- Nanostructures and eigenvectors of matrices and a longer treatise of topological invariants;
- Enumeration hetero-fullerenes by means of Polya theory.
Topological Modelling of Nanostructures and prolonged Systems represents a important source to advances graduates and researchers operating in arithmetic, chemistry, physics and fabric science.
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Additional info for Topological Modelling of Nanostructures and Extended Systems
2010a,b; Chen et al. 2010; Ugeda et al. 2010; Yazyev and Helm 2007). It has now become clear that the presence of defects can affect the operation of graphene-based devices and can be used to tune their response. In this chapter, we provide a review of several recent computational studies on the role of some particular type of defects in determining the electronic and, in particular, the magnetic properties of graphene and carbon nanotubes (Santos et al. 2008, 2010a,b, 2011, 2012a,b,c).
This study is not only helpful for the better understanding the thermal instability and properties of GNS at an atomic level but essential to expand the practical application of GNS and explore new theories and functional devices. 1 Simulation Method In this work, all calculations are also carried out by MD simulation, and the atomic interaction is described by the force field of COMPASS. The MD simulations are performed under an NVT ensemble at room temperature of 300 K. The Nose method is employed in the thermostat to control the temperature and generate the correct statistical ensemble.
21c). It is found that the displacement-time curves of the single atom are also corresponded to the above superposition principle. The above phenomena indicate that ripples propagating in a 2D single-atom-thick media can produce interference. , signal transducer). The above-mentioned graphenes are perfect 2D crystals which are not stable according to both theory and experiment (Mermin 1968; Meyer et al. 2007a, b; Novoselov et al. 2005a, b). There should be intrinsic ripples at finite temperatures due to its thermodynamic stability.
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