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A special issue of Condensed Matter (ISSN 2410-3896). This special issue belongs to the section "Condensed Matter Theory".

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 6324

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Prof. Dr. Antonio Bianconi

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Rome International Center for Materials Science Superstripes (RICMASS), Via dei Sabelli 119A, 00185 Roma, Italy
Interests: synchrotron radiation research; protein fluctuations; active sites of metalloproteins; origin of life; selected molecules in prebiotic world; quantum phenomena in complex matter; quantum confinement; superstripes in complex matter; lattice complexity in transition metal oxides; high Tc superconductors; valence fluctuation materials
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Special Issue Information

Dear Colleagues,

Now that Condensed Matter has officially been accepted for Scopus indexing, I am pleased to announce a new Condensed Matter Special Issue that is quite different from our typical ones, and which will mainly focus on either selected areas of research or special techniques. Being creative in many ways, with this Special Issue, Condensed Matter is compiling a collection of papers submitted exclusively by its Editorial Board Members (EBMs) covering different areas of condensed matter research and its related methods and theory. The main idea behind this Special Issue is to turn the tables and allow our readers to be the judges of our board members.

Prof. Dr. Antonio Bianconi
Guest Editor

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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. Condensed Matter is an international peer-reviewed open access quarterly 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 1600 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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10 pages, 23184 KiB

Open AccessArticle

Atomic Structure of Mn-Doped CoFe₂O₄ Nanoparticles for Metal–Air Battery Applications

by Katariina Pussi, Keying Ding, Bernardo Barbiellini, Koji Ohara, Hiroki Yamada, Chuka Onuh, James McBride, Arun Bansil, Ray K. Chiang and Saeed Kamali

Condens. Matter 2023, 8(2), 49; https://doi.org/10.3390/condmat8020049 - 24 May 2023

Viewed by 1620

Abstract

We discuss the atomic structure of cobalt ferrite nanoparticles doped with Mn via an analysis based on combining atomic pair distribution functions with high energy X-ray diffraction and high-resolution transmission electron microscopy measurements. Cobalt ferrite nanoparticles are promising materials for metal–air battery applications. Cobalt ferrites, however, generally show poor electronic conductivity at ambient temperatures, which limits their bifunctional catalytic performance in oxygen electrocatalysis. Our study reveals how the introduction of Mn ions promotes the conductivity of the cobalt ferrite electrode. Full article

(This article belongs to the Special Issue Feature Papers from Condensed Matter Editorial Board Members)

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19 pages, 8510 KiB

Open AccessArticle

Elucidation of Structures, Electronic Properties, and Chemical Bonding of Monophosphorus-Substituted Boron Clusters in Neutral, Negative, and Positively Charged PB_n/

{P B}_{n}^{-}

{P B}_{n}^{+}

(n = 4–8)

by Qing-Shan Li, Bingyi Song, Limei Wen, Li-Ming Yang and Eric Ganz

Condens. Matter 2022, 7(4), 66; https://doi.org/10.3390/condmat7040066 - 12 Nov 2022

Viewed by 1524

Abstract

This paper reports the computational study of phosphorus-doped boron clusters PB_n/

{P B}_{n}^{-}

{P B}_{n}^{+}

(n = 4–8). First, a global search and optimization of these clusters were performed to determine the stable structures. We used [...] Read more.

This paper reports the computational study of phosphorus-doped boron clusters PB_n/

{P B}_{n}^{-}

{P B}_{n}^{+}

(n = 4–8). First, a global search and optimization of these clusters were performed to determine the stable structures. We used density functional theory (DFT) methods and ab initio calculations to study the stability of the atomic clusters and to explore the arrangement of stable structures. We found that the lowest energy structures of the smaller phosphorus-doped boron clusters tend to form planar or quasi-planar structures. As additional boron atoms are added to the smallest structures, the boron atoms expand in a zigzag arrangement or in a net-like manner, and the phosphorus atom is arranged on the periphery. For larger structures with seven or eight boron atoms, an unusual umbrella-like structure appears. We calculated the binding energy as well as other energies to study cluster stability. We calculated the ionization energy, electron affinity, and the HOMO–LUMO gaps. In addition, we used the adaptive natural density partitioning program to perform bond analysis so that we have a comprehensive understanding of the bonding. In order to have a suitable connection with the experiment, we simulated the infrared and photoelectron spectra. Full article

(This article belongs to the Special Issue Feature Papers from Condensed Matter Editorial Board Members)

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21 pages, 4357 KiB

Open AccessArticle

The Evolution of Geometric Structures, Electronic Properties, and Chemical Bonding of Small Phosphorus-Boron Clusters

by Limei Wen, Qingshan Li, Bingyi Song, Liming Yang and Eric Ganz

Condens. Matter 2022, 7(2), 36; https://doi.org/10.3390/condmat7020036 - 14 May 2022

Cited by 2 | Viewed by 2229

Abstract

We report a comprehensive theoretical investigation on phosphorus–boron mixed neutral, anionic, and cationic clusters P₂B_n/P₂B_n⁻/P₂B_n⁺ (n = 3–7) with two phosphorus atoms and three to seven boron atoms. We reveal the common character of all the structures (i.e., the phosphorus atoms choose to occupy the peripheral position), whereas the boron atoms tend to be in the central and inside position of the ground state phosphorus—boron mixed clusters at each stoichiometry. Any three atoms preferentially form a stable triangle and grow with zigzag shape in a planar network. Interestingly, a series of planar motifs (including tetra-, penta-, and hexa-coordination) have been discovered in the phosphorus–boron clusters. The large binding energies (3.6 to 4.6 eV/atom) and quite large HOMO–LUMO gaps (5 to 10 eV) indicate the high stability of the clusters. The energy differences Δ₁E, Δ₂E, and energy gaps display oscillating behavior with increasing numbers of boron atoms. The electron affinity (EA) and ionization potential (IP) generally have small variations, with the EA values ranging from 2 to 3 eV, and the IP values ranging from 7 to 9 eV. Chemical bond analysis shows that the existence of multi-center delocalized bonds stabilize the clusters. Full article

(This article belongs to the Special Issue Feature Papers from Condensed Matter Editorial Board Members)

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