Structural Evolution of Medium-Sized Phosphorus Clusters (P20–P36) from Ab Initio Global Search

Based upon the geometrical properties of regular polyhedrons, the possibility of the existence of certain polyhedral molecules composed of only one element is investigated. A very promising candidate - the regular dodecahedron - is selected as the convenient polyhedral structural pattern and phosphorus as the appropriate element. A series of high-level ab initio calculations is performed on the dodecahedral P20 molecule, including predictions of its thermodynamic and kinetic stability, natural bond orbital analysis, vibrational analysis, and inclusion of some elements into the molecular skeleton. Due to the potential stabilizing agents that may eventually form stable inclusion compounds and the estimated high kinetic stability, the question of the possible existence of P20 is answered in the positive.Key words: ab initio calculations, inclusion compounds, P20, phosphorus clusters, polyhedra.

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B28: the smallest all-boron cage from an ab initio global search

Nanoscale ◽

10.1039/c5nr04034e ◽

2015 ◽

Vol 7 (37) ◽

pp. 15086-15090 ◽

Cited By ~ 52

Author(s):

Jijun Zhao ◽

Xiaoming Huang ◽

Ruili Shi ◽

Hongsheng Liu ◽

Yan Su ◽

...

Keyword(s):

Ab Initio ◽

Global Search ◽

Structural Isomers

Ourab initioglobal searches reveal the lowest-energy cage for B28, which is built from two B12units and prevails over the competing structural isomers such as planar, bowl, and tube.

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Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study

Journal of Materials Science ◽

10.1007/s10853-014-8664-7 ◽

2014 ◽

Vol 50 (3) ◽

pp. 1071-1081 ◽

Cited By ~ 5

Author(s):

William Yi Wang ◽

Shun Li Shang ◽

Yi Wang ◽

Hua Zhi Fang ◽

Suveen N. Mathaudhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Structural Evolution ◽

Ab Initio Molecular Dynamics

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ns2 lone pair (E) and structural evolution of trichlorides MCl3E (M = N, P, As, Sb and Bi) series. Stereochemistry and ab initio topology of Cl electron pair triplets

Solid State Sciences ◽

10.1016/j.solidstatesciences.2018.05.003 ◽

2018 ◽

Vol 82 ◽

pp. 44-51 ◽

Cited By ~ 2

Author(s):

Jean Galy ◽

Samir F. Matar

Keyword(s):

Ab Initio ◽

Electron Pair ◽

Lone Pair ◽

Structural Evolution

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Ab Initio Thermodynamics Insight into the Structural Evolution of Working IrO2 Catalysts in Proton-Exchange Membrane Electrolyzers

ACS Catalysis ◽

10.1021/acscatal.9b00796 ◽

2019 ◽

Vol 9 (6) ◽

pp. 4944-4950 ◽

Cited By ~ 12

Author(s):

Daniel Opalka ◽

Christoph Scheurer ◽

Karsten Reuter

Keyword(s):

Ab Initio ◽

Proton Exchange Membrane ◽

Structural Evolution ◽

Proton Exchange ◽

Exchange Membrane ◽

Insight Into

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Study on Structural Evolution, Thermochemistry and Electron Affinity of Neutral, Mono- and Di-Anionic Zirconium-Doped Silicon Clusters ZrSin0/-/2- (n = 6–16)

International Journal of Molecular Sciences ◽

10.3390/ijms20122933 ◽

2019 ◽

Vol 20 (12) ◽

pp. 2933 ◽

Cited By ~ 4

Author(s):

Caixia Dong ◽

Limin Han ◽

Jucai Yang ◽

Lin Cheng

Keyword(s):

Photoelectron Spectroscopy ◽

Density Functional ◽

Structural Evolution ◽

Global Search ◽

Growth Patterns ◽

Electron Affinities ◽

Functional Nanomaterials ◽

Silicon Clusters ◽

Doped Silicon ◽

Hybrid Density Functional

We have carried out a global search of systematic isomers for the lowest energy of neutral and Zintl anionic Zr-doped Si clusters ZrSin0/-/2- (n = 6–16) by employing the ABCluster global search method combined with the mPW2PLYP double-hybrid density functional. In terms of the evaluated energies, adiabatic electron affinities, vertical detachment energies, and agreement between simulated and experimental photoelectron spectroscopy, the true global minimal structures are confirmed. The results reveal that structural evolution patterns for neutral ZrSin clusters prefer the attaching type (n = 6–9) to the half-cage motif (n = 10–13), and finally to a Zr-encapsulated configuration with a Zr atom centered in a Si cage (n = 14–16). For Zintl mono- and di-anionic ZrSin-/2-, their growth patterns adopt the attaching configuration (n = 6–11) to encapsulated shape (n = 12–16). The further analyses of stability and chemical bonding make it known that two extra electrons not only perfect the structure of ZrSi15 but also improve its chemical and thermodynamic stability, making it the most suitable building block for novel multi-functional nanomaterials.

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