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Molecules
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Quantum Information in Molecular Structures and Nanosystems
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Quantum Information in Molecular Structures and Nanosystems

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: closed (15 June 2014) | Viewed by 22678

Special Issue Editor

Dr. Mihai V. Putz

E-Mail Website
Guest Editor
1. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timisoara, Str. Pestalozzi 16, 300115 Timisoara, Romania
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Due to the current tremendous demand for new functional and non-toxic chemical compounds and materials for everyday life and technology, pharmacy and environmental prevention, energy harvesting, etc., the cross-fertilization of natural disciplines such as mathematics, physics, chemistry, and biology should be applied using inter- and trans-disciplinary approaches with an aim of optimizing the design–synthesis–application process : From polycyclic aromatic hydrocarbons to fullerenes, from sol-gel techniques to graphenic sheets, from topological defects to phase transitions, from chemical reactivity to biological activity and to eco-toxicity of a given target molecule or of a class of similar compounds. Manifested properties of concerned molecules and nanostructures are basically controlled, predicted and functionalized by employing the basic quantum structure principles and of allied properties regarding evolution, transfer and interaction of electrons and atoms in molecules, biomolecules, and of their nano-aggregates. Quantum-nano-information becomes therefore the true playground by which the qualitative-quantitative conceptual-functional “jump” rather than “just progress” may be achieved aiming for the betterment of life in the long run, and, in the interim, analyzing functional molecular integrated-systems for special applications (e.g. deposition, transferring, amplifying, converting and controlling the macro-material information through their nano-molecular structural properties). The objective of this Special Issue is in gathering the basic, as well as frontier approaches, of quantum information and molecular topology for single, ribbon and extended nano-molecular systems, in reciprocal equilibrium and dynamics, already synthesized or virtually designed.

Dr. Dr. Habil. Mihai V. Putz
Guest Editor

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Keywords

  • quantum information theory, shapes of atoms-in-molecules
  • new chemical bonding paradigms
  • nanostructures and topological defects
  • reactivity and topological indices
  • crystallography; computational chemistry
  • molecular and nanostructure design
  • nanostructure synthesis and quantum characterization
  • aromaticity

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Published Papers (3 papers)

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Research

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3807 KiB  
Article
Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis
by Yuki Mitsuta, Shusuke Yamanaka, Kizashi Yamaguchi, Mitsutaka Okumura and Haruki Nakamura
Molecules 2014, 19(9), 13358-13373; https://doi.org/10.3390/molecules190913358 - 29 Aug 2014
Cited by 7 | Viewed by 5864
Abstract
We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, [...] Read more.
We examined nearsightedness of electronic matter (NEM) of finite systems on the basis of linear response function (LRF). From the computational results of a square-well model system, the behavior of responses obviously depends on the number of electrons (N): as N increases, LRF, δρ(r)/δv(r′), decays rapidly for the distance, |r−r′|. This exemplifies that the principle suggested by Kohn and Prodan holds even for finite systems: the cause of NEM is destructive interference among electron density amplitudes. In addition, we examined double-well model systems, which have low-lying degenerate levels. In this case, there are two types of LRF: the cases of the half-filled and of full-filled in low-lying degenerate levels. The response for the former is delocalized, while that of the later is localized. These behaviors of model systems are discussed in relation to the molecular systems’ counterparts, H2, He22+, and He2 systems. We also see that NEM holds for the dissociated limit of H2, of which the mechanism is similar to that of the insulating state of solids as suggested by Kohn. We also examined LRF of alanine tripeptide system as well as butane and butadiene molecules, showing that NEM of the polypeptide system is caused by sp3 junctions at Cα atoms that prevent propagation of amplitudes of LRF, which is critically different from that of NEM for finite and infinite homogeneous systems. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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1023 KiB  
Article
Bondonic Effects in Group-IV Honeycomb Nanoribbons with Stone-Wales Topological Defects
by Mihai V. Putz and Ottorino Ori
Molecules 2014, 19(4), 4157-4188; https://doi.org/10.3390/molecules19044157 - 3 Apr 2014
Cited by 31 | Viewed by 7447
Abstract
This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems; [...] Read more.
This work advances the modeling of bondonic effects on graphenic and honeycomb structures, with an original two-fold generalization: (i) by employing the fourth order path integral bondonic formalism in considering the high order derivatives of the Wiener topological potential of those 1D systems; and (ii) by modeling a class of honeycomb defective structures starting from graphene, the carbon-based reference case, and then generalizing the treatment to Si (silicene), Ge (germanene), Sn (stannene) by using the fermionic two-degenerate statistical states function in terms of electronegativity. The honeycomb nanostructures present η-sized Stone-Wales topological defects, the isomeric dislocation dipoles originally called by authors Stone-Wales wave or SWw. For these defective nanoribbons the bondonic formalism foresees a specific phase-transition whose critical behavior shows typical bondonic fast critical time and bonding energies. The quantum transition of the ideal-to-defect structural transformations is fully described by computing the caloric capacities for nanostructures triggered by η-sized topological isomerisations. Present model may be easily applied to hetero-combinations of Group-IV elements like C-Si, C-Ge, C-Sn, Si-Ge, Si-Sn, Ge-Sn. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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Review

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5339 KiB  
Review
Quantum-Mechanical Calculations on Molecular Substructures Involved in Nanosystems
by Beata Szefler and Mircea V. Diudea
Molecules 2014, 19(10), 15468-15506; https://doi.org/10.3390/molecules191015468 - 26 Sep 2014
Cited by 13 | Viewed by 8453
Abstract
In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and [...] Read more.
In this review article, four ideas are discussed: (a) aromaticity of fullerenes patched with flowers of 6-and 8-membered rings, optimized at the HF and DFT levels of theory, in terms of HOMA and NICS criteria; (b) polybenzene networks, from construction to energetic and vibrational spectra computations; (c) quantum-mechanical calculations on the repeat units of various P-type crystal networks and (d) construction and stability evaluation, at DFTB level of theory, of some exotic allotropes of diamond D5, involved in hyper-graphenes. The overall conclusion was that several of the yet hypothetical molecular nanostructures herein described are serious candidates to the status of real molecules. Full article
(This article belongs to the Special Issue Quantum Information in Molecular Structures and Nanosystems)
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