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Crystals
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Selected Papers from "The 1st International Electronic Conference on Crystals"
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Selected Papers from "The 1st International Electronic Conference on Crystals"

A special issue of Crystals (ISSN 2073-4352).

Deadline for manuscript submissions: closed (31 July 2018) | Viewed by 25365

Special Issue Editors

Prof. Dr. Alberto Girlando

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Guest Editor
Dipartimento di Scienze Chimiche, della Vita e della Sostenibilità Ambientale, Università di Parma, 43124 Parma, Italy
Interests: spectral properties crystalline materials; molecular crystals; phase transitions in organic solids; organic semiconductors; organic superconductors; thin films
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Abel Moreno

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Guest Editor
Instituto de Química, Universidad Nacional Autónoma de México, Mexico City 04510, Mexico
Interests: protein crystals; biocrystals; crystal growth; protein crystallography; crystal chemistry; biomineralization; biomimetics; biological macromolecules
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue collects selected communications presented at the 1st International Electronic Conference on Crystals, successfully held online 21–31 May, 2018, under the sponsorship of MDPI.

Most of the papers are related to the conference session “Interactions in Crystal Structures and Crystal Engineering”, accompanied by contributions on “Crystal Engineering”, “Nano- and Two-Dimensional Crystals”, and “Liquid Crystals”. The papers cover both experimental and theoretical/computational aspects.

We thank the participants of this highly-innovative conference, which did not require registration or traveling expenses, allowing researchers to disseminate knowledge and discuss with their peers. We shall treasure this experience in organizing the next conference in the series. We also thank the members of the scientific committee and the invaluable assistance by Crystals Editorial Office.

Prof. Dr. Alberto Girlando
Prof. Dr. Abel Moreno
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2100 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

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Published Papers (6 papers)

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Research

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20 pages, 4485 KiB  
Article
Tetramer Compound of Manganese Ions with Mixed Valence [MnII MnIII MnIV] and Its Spatial, Electronic, Magnetic, and Theoretical Studies
by Cándida Pastor-Ramírez, Rafael Zamorano-Ulloa, Daniel Ramírez-Rosales, Hugo Vázquez-Lima, Samuel Hernández-Anzaldo and Yasmi Reyes-Ortega
Crystals 2018, 8(12), 447; https://doi.org/10.3390/cryst8120447 - 28 Nov 2018
Cited by 7 | Viewed by 4184
Abstract
Using different spectroscopic techniques and computational calculations, we describe the structural and electromagnetic relationship that causes many interesting phenomena within a novel coordination compound with mixed valence manganese (II, III and IV) in its crystal and powder state. The novel compound [MnII [...] Read more.
Using different spectroscopic techniques and computational calculations, we describe the structural and electromagnetic relationship that causes many interesting phenomena within a novel coordination compound with mixed valence manganese (II, III and IV) in its crystal and powder state. The novel compound [MnII MnIII MnIV(HL)2(H2L)2(H2O)4](NO3)2(H2O) 1 was obtained with the Schiff base (E)-2-((2-hydroxybenzylidene)amine)-2-(hydroximethyl)propane-1,3-diol, (H4L), and Mn(NO3)2.4H2O. The coordination reaction was promoted by the deprotonation of the ligand by the soft base triethylamine. The paper’s main contribution is the integration of the experimental and computational studies to explain the interesting magnetic behavior that the mixed valence manganese multimetallic core shows. The results presented herein, which are rarely found for Mn(II), (III) and (IV) complexes, will contribute to the understanding of the magnetic communication generated by the valence electrons and its repercussion in the local geometry and in the overall crystalline structure. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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18 pages, 3238 KiB  
Communication
Filling Tricompartmental Ligands with GdIII and ZnII Ions: Some Structural and MRI Studies
by Julio Corredoira-Vázquez, Matilde Fondo, Jesús Sanmartín-Matalobos, Pablo Taboada and Ana M. García-Deibe
Crystals 2018, 8(11), 431; https://doi.org/10.3390/cryst8110431 - 16 Nov 2018
Cited by 2 | Viewed by 3211
Abstract
Here we report the synthesis and characterization of a mononuclear gadolinium complex (Gd) and two heteronuclear Zn-Gd complexes (ZnGd and Zn2Gd), which contain two similar three-armed ligands that display an external compartment suitable for lanthanoid ions, and [...] Read more.
Here we report the synthesis and characterization of a mononuclear gadolinium complex (Gd) and two heteronuclear Zn-Gd complexes (ZnGd and Zn2Gd), which contain two similar three-armed ligands that display an external compartment suitable for lanthanoid ions, and two internal compartments adequate for zinc (II) ions [H3L′ = (2-(3-formyl-2-hydroxy-5-methyl phenyl)-1,3-bis[4 -(3-formyl-2-hydroxy-5-methylphenyl)-3-azabut-3-enyl]-1,3-imidazolidine; H3L = 2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-bis[4-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-azabut-3-enyl]-1,3-imidazolidine]. The synthetic methods used were varied, but the use of a metalloligand, [Zn2(L)AcO], as starting material was the key factor to obtain the heterotrinuclear complex Zn2Gd. The structure of the precursor dinuclear zinc complex is mostly preserved in this complex, since it is based on a compact [Zn2Ln(L)(OH)(H2O)]3+ residue, with a µ3-OH bridge between the three metal centers, which are almost forming an isosceles triangle. The asymmetric spatial arrangement of other ancillary ligands leads to chirality, what contrasts with the totally symmetric mononuclear gadolinium complex Gd. These features were confirmed by the crystal structures of both complexes. Despite the presence of the bulky compartmental Schiff base ligand, the chiral heterotrinuclear complex forms an intricate network which is predominately expanded in two dimensions, through varied H-bonds that connect not only the ancillary ligands, but also the nitrate counterions and some solvated molecules. In addition, some preliminary magnetic resonance imaging (MRI) studies have been made to determine the relaxivities of the three gadolinium complexes, with apparently improved T1 and T2 relaxivities with increasing zinc nuclearity, since both transversal and longitudinal relaxivities appear to enhance in the sequence Gd < ZnGd < Zn2Gd. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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10 pages, 5518 KiB  
Article
Structural Chemistry of Halide including Thallides A8Tl11X1−n (A = K, Rb, Cs; X = Cl, Br; n = 0.1–0.9)
by Stefanie Gärtner, Susanne Tiefenthaler, Nikolaus Korber, Sabine Stempfhuber and Birgit Hischa
Crystals 2018, 8(8), 319; https://doi.org/10.3390/cryst8080319 - 10 Aug 2018
Cited by 6 | Viewed by 4127
Abstract
A8Tl11 (A = alkali metal) compounds have been known since the investigations of Corbett et al. in 1995 and are still a matter of current discussions as the compound includes one extra electron referred to the charge of the Tl [...] Read more.
A8Tl11 (A = alkali metal) compounds have been known since the investigations of Corbett et al. in 1995 and are still a matter of current discussions as the compound includes one extra electron referred to the charge of the Tl117− cluster. Attempts to substitute this additional electron by incorporation of a halide atom succeeded in the preparation of single crystals for the lightest triel homologue of the group, Cs8Ga11Cl, and powder diffraction experiments for the heavier homologues also suggested the formation of analogous compounds. However, X-Ray single crystal studies on A8Tl11X to prove this substitution and to provide a deeper insight into the influence on the thallide substructure have not yet been performed, probably due to severe absorption combined with air and moisture sensitivity for this class of compounds. Here, we present single crystal X-Ray structure analyses of the new compounds Cs8Tl11Cl0.8, Cs8Tl11Br0.9, Cs5Rb3Tl11Cl0.5, Cs5.7K2.3Tl11Cl0.6 and K4Rb4Tl11Cl0.1. It is shown that a (partial) incorporation of halide can also be indirectly determined by examination of the Tl-Tl distances, thereby the newly introduced cdd/cdav ratio allows to evaluate the degree of distortion of Tl117− clusters. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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10 pages, 2756 KiB  
Article
Multiscale Simulation of Surface Defects Influence Nanoindentation by a Quasi-Continuum Method
by Zhongli Zhang, Yushan Ni, Jinming Zhang, Can Wang, Kun Jiang and Xuedi Ren
Crystals 2018, 8(7), 291; https://doi.org/10.3390/cryst8070291 - 14 Jul 2018
Cited by 5 | Viewed by 3451
Abstract
Microscopic properties of nanocrystal aluminum thin film have been investigated using the quasicontinuum method in order to study the influence of surface defects in nanoindentation. Various distances between the surface defect and indenter have been taken into account. The results show that as [...] Read more.
Microscopic properties of nanocrystal aluminum thin film have been investigated using the quasicontinuum method in order to study the influence of surface defects in nanoindentation. Various distances between the surface defect and indenter have been taken into account. The results show that as the distance between the pit and indenter increases, the nanohardness increases in a wave pattern associated with a cycle of three atoms, which is closely related to the crystal structure of periodic atoms arrangement on {1 1 1} atomic close-packed planes of face-centered cubic metal; when the adjacent distance between the pit and indenter is more than 16 atomic spacing, there is almost no effect on nanohardness. In addition, the theoretical formula for the necessary load for elastic-to-plastic transition of Al film has been modified with the initial surface defect size, which may contribute to the investigation of material property with surface defects. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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Review

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14 pages, 1696 KiB  
Review
Nanomaterials in Liquid Crystals as Ion-Generating and Ion-Capturing Objects
by Yuriy Garbovskiy
Crystals 2018, 8(7), 264; https://doi.org/10.3390/cryst8070264 - 26 Jun 2018
Cited by 26 | Viewed by 5791
Abstract
The majority of tunable liquid crystal devices are driven by electric fields. The performance of such devices can be altered by the presence of small amounts of ions in liquid crystals. Therefore, the understanding of possible sources of ions in liquid crystal materials [...] Read more.
The majority of tunable liquid crystal devices are driven by electric fields. The performance of such devices can be altered by the presence of small amounts of ions in liquid crystals. Therefore, the understanding of possible sources of ions in liquid crystal materials is very critical to a broad range of existing and future applications employing liquid crystals. Recently, nanomaterials in liquid crystals have emerged as a hot research topic, promising for its implementation in the design of wearable and tunable liquid crystal devices. An analysis of published results revealed that nanodopants in liquid crystals can act as either ion-capturing agents or ion-generating objects. In this paper, a recently developed model of contaminated nanomaterials in liquid crystals is analyzed. Nanoparticle-enabled ion capturing and ion generation regimes in liquid crystals are discussed within the framework of the proposed model. This model is in very good agreement with existing experimental results. Practical implications and future research directions are also discussed. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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Other

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9 pages, 2230 KiB  
Conference Report
Smeared Lattice Model as a Framework for Order to Disorder Transitions in 2D Systems
by Nadezhda L. Cherkas and Sergey L. Cherkas
Crystals 2018, 8(7), 290; https://doi.org/10.3390/cryst8070290 - 14 Jul 2018
Cited by 1 | Viewed by 3704
Abstract
Order to disorder transitions are important for two-dimensional (2D) objects such as oxide films with cellular porous structure, honeycomb, graphene, Bénard cells in liquid, and artificial systems consisting of colloid particles on a plane. For instance, solid films of porous alumina represent almost [...] Read more.
Order to disorder transitions are important for two-dimensional (2D) objects such as oxide films with cellular porous structure, honeycomb, graphene, Bénard cells in liquid, and artificial systems consisting of colloid particles on a plane. For instance, solid films of porous alumina represent almost regular crystalline structure. We show that in this case, the radial distribution function is well described by the smeared hexagonal lattice of the two-dimensional ideal crystal by inserting some amount of defects into the lattice.Another example is a system of hard disks in a plane, which illustrates order to disorder transitions. It is shown that the coincidence with the distribution function obtained by the solution of the Percus–Yevick equation is achieved by the smoothing of the square lattice and injecting the defects of the vacancy type into it. However, better approximation is reached when the lattice is a result of a mixture of the smoothed square and hexagonal lattices. Impurity of the hexagonal lattice is considerable at short distances. Dependencies of the lattice constants, smoothing widths, and contributions of the different type of the lattices on the filling parameter are found. The transition to order looks to be an increase of the hexagonal lattice fraction in the superposition of hexagonal and square lattices and a decrease of their smearing. Full article
(This article belongs to the Special Issue Selected Papers from "The 1st International Electronic Conference on Crystals")
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