scholarly journals Predicting Bilayer B50, B52, B56, And B58: Structural Evolution In Bilayer B48–B72 Clusters

2021 ◽  
Author(s):  
Qiao-Qiao Yan ◽  
Ling Pei ◽  
Si-Dian Li
Keyword(s):  
Density Functional ◽  
Global Minimum ◽  
Size Range ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
Structural Diversity ◽  
Hexagonal Prism ◽  
Functional Theory ◽  
Stable Species ◽  
Global Minimum Search

Abstract The successive experimental observations of planar, cage-like, seashell-like, and bilayer Bn–/0 clusters in the size range between n = 3–48 well demonstrate the structural diversity and rich chemistry of boron nanoclusters. Based on extensive global minimum search and density functional theory calculations, we predict herein the bilayer C1 B50 (I), C2h B52 (II), C1 B56 (IV), and C2v B58 (V) as the global minima of the systems to fill in the missing gap in the bilayer B2n series between B48–B72. These highly stable species all contain a B38 bilayer hexagonal prism at the center, with 2, 2, 3, and 3 effective interlayer B-B σ-bonds formed between inward-buckled atoms on the top and bottom layers, respectively. Our bilayer C1 B50 (I) and C1 B56 (IV) prove to be obviously more stable than the previously reported monolayer planar C2v B50 and C2v B56 with two adjacent B6 hexagonal holes. Detailed bonding analyses indicate that these bilayer clusters follow the universal bonding pattern of σ + π double delocalization, making them three-dimensionally aromatic in nature. The bilayer B2n species in the size range between B48–B72 evolve gradually on the waist around the B38 or elongated B46 bilayer hexagonal prism at the center.

scholarly journals DNA-stabilized Ag–Au bimetallic clusters: the effects of alloying and embedding on optical properties

2016 ◽  
Vol 18 (32) ◽  
pp. 22311-22322 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Geometry Optimization ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
Global Geometry ◽  
Dependent Density

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of AgnAun (n = 2–6) nanoalloys both as individual clusters and as clusters stabilized with the fragments of DNA of different size.

Investigation of Structural Evolution of Li1.1V3O8 by In Situ X-ray Diffraction and Density Functional Theory Calculations

2017 ◽  
Vol 29 (5) ◽  
pp. 2364-2373 ◽  
Author(s):  
Qing Zhang ◽  
Alexander B. Brady ◽  
Christopher J. Pelliccione ◽  
David C. Bock ◽  
Andrea M. Bruck ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

New insight into the structural evolution of PbTiO3: an unbiased structure search

2017 ◽  
Vol 19 (2) ◽  
pp. 1420-1424 ◽  
Author(s):  
Cheng Lu ◽  
Jingjing Wang ◽  
Ping Wang ◽  
Xinxin Xia ◽  
Yuanyuan Jin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Structure Search ◽  
Insight Into

The structural evolution of PbTiO3has been investigated using the CALYPSO method in combination with density functional theory calculations.

scholarly journals Conformational and structural diversity of iridium dimethyl sulfoxide complexes

2017 ◽  
Vol 73 (6) ◽  
pp. 1032-1042 ◽  
Author(s):  
Benjamin M. Ridgway ◽  
Ana Foi ◽  
Rodrigo S. Corrêa ◽  
Damian E. Bikiel ◽  
Javier Ellena ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Structural Diversity ◽  
Stable Form ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Conformational Preferences ◽  
Clinically Significant

Transition metal complexes containing dimethyl sulfoxide (DMSO) are important precursors in catalysis and metallodrugs. Understanding the solid-state supramolecular structure is crucial for predicting the properties and biological activity of the material. Several crystalline phases of DMSO-coordinated iridium anions with different cations, potassium (1a) and n-butylammonium (1b), were obtained and their structures determined by X-ray crystallography. Compound (1a) is present in two solvatomorphic forms: α and β; the β form contains disordered solvent water. In addition, the structures exhibit different rotamers of the trans-[IrCl4(DMSO)2]− anion with the trans-DMSO ligands being oriented in anti and gauche conformations. In consideration of these various conformers, the effects of the crystallized solvent and intermolecular interactions on the conformational preferences of the anion are discussed. In addition, density functional theory calculations were used to investigate the energies of the anions in the different conformations. It was found that hydrogen bonds between water and the DMSO complex stabilize the gauche conformation which is the least stable form of the trans-DMSO complex. Consequently, by controlling the number of hydrogen-bond donors and acceptors and the amount of water, it may be possible to obtain different solvatomorphs of clinically significant metallodrugs.

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16

2020 ◽  
Vol 22 (46) ◽  
pp. 27255-27262
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Characterization ◽  
Density Functional ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory

In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT).

Structural evolution and stabilities of negatively charged lead telluride clusters

2014 ◽  
Vol 13 (05) ◽  
pp. 1450043 ◽  
Author(s):  
Yonas Mulugeta ◽  
Hagos Woldeghebriel
Keyword(s):  
Density Functional ◽  
Size Range ◽  
Lead Telluride ◽  
Structural Evolution ◽  
Two Dimensional ◽  
Functional Theory ◽  
Dissociation Energies ◽  
Homo Lumo ◽  
Fragmentation Processes ◽  
Enhanced Stability

The equilibrium geometric structures, relative stabilities and electronic properties of negatively charged lead telluride clusters are systematically investigated using density functional theory (DFT). The result offered both vertical and adiabatic detachment energies (VDEs and ADEs) for these clusters, divulging an outline of alternating values in which odd n clusters exhibited higher values than even n clusters. Simulations found the negatively charged lead telluride clusters with even n to be thermodynamically more stable than their immediate odd n neighbors, with a consistent pattern also being found in their HOMO–LUMO (HL) gaps. Analysis of the clusters dissociation energies found at [Formula: see text] cluster to be the preferred product of the queried fragmentation processes, consistent with our finding that [Formula: see text] cluster exhibits enhanced stability. Beyond n = 12, this study showed that the negatively charged ( PbTe )nclusters in the size range n = 13 – 20, prefer two-dimensional stacking of face-sharing lead telluride cubical units, where lead and tellurium atoms possess a maximum of five-fold coordination. The preference for six-fold coordination, which is observed in the bulk, was not observed at these cluster sizes.

Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen, Phys. Chem. Chem. Phys., 2021, 23, DOI: D1CP00646K

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod-Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Original Work ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Chem Phys ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Phys Chem Chem Phys

The electronic and vibrational properties of the new most stable Ag15 cluster are investigated by density functional theory calculations (DFT) and compared with the results of the original work.

scholarly journals Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1420 ◽  
Author(s):  
Xi Nie ◽  
Zhao Qian ◽  
Wenzheng Du ◽  
Zhansheng Lu ◽  
Hu Li ◽  
...  
Keyword(s):  
Density Of States ◽  
Density Functional ◽  
Early Stage ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Structures ◽  
Large Size ◽  
Theoretical Insight ◽  
Insight Into

A theoretical insight into the structural evolution of AlN atomic clusters and the chemisorption of several common alloying elements on a large cluster has been performed in the framework of state-of-the-art density functional theory calculations. We report the findings that the longitudinal growth takes precedence during the early stage of structural evolution of small AlN clusters, when the longitudinal dimension becomes stable, the AlN cluster proceeds with cross-growth and blossoms into the large-size Al60N60. Upon the growth of clusters, the structures tend to become well-knit gradually. As for the evolution of electronic structures of AlN clusters through the HSE06 calculations, the density of states curves become more and more nondiscrete with the atomic structures evolving from small to large size and tend to resemble that of the Wurtzite AlN. The chemisorption characteristics of the large Al60N60 cluster towards different elements such as Al, N, Fe and Cu are also theoretically unveiled, in which it is interestingly found that the N and Cu atoms are likely to be adsorbed similarly at the growth edge position of the Al60N60 cluster and the density of states curves of these two chemisorption systems near the Fermi level also show some interesting similarities.

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