Cooperative stabilization mechanism and electrostatic evolution in the zero dimensional arsenolite cluster aggregates: a first principles investigation
4 affiliations
- 1Department of Physics, University of Gujrat Gujrat 50700 Pakistan
- 2Department of Physics, Gachon University 1342 Seongnam-daero, Sujeong-gu Seongnam-si Gyeonggi-do South Korea
- 3Department of Chemical Engineering, King Saud University P.O.Box 800 Riyadh 11421 Saudi Arabia
- 4Research School of Chemistry, Australian National University ACT 2601 Australia
Abstract
Aggregation mechanism of molecular cage compounds is important in the understanding of cooperative intermolecular interactions which dictate the formation and stability of molecular solids. In this work, a comprehensive first-principles investigations are performed to explore the structural evolution, energetic stability, electronic properties, electrostatic interactions and trajectory based dynamical analysis of the arsenolite (As4O6) cluster series (C1–C5). The structural relaxation and electronic structure calculations are performed using density functional theory (DFT). The thermal stability of the clusters is studied by molecular dynamics (MD) simulations with finite temperature trajectory analysis. The structural descriptors, energetic analysis, reactivity descriptors, charge analyses and molecular electrostatic potential (ΔMEP) analyses are systematically employed to elucidate the aggregation mechanism. These results show that the evolution of clusters is thermodynamically favorable and this evolution is progressively associated with a cooperative stabilization without altering their intrinsic cage geometry. The entire optimized aggregates are also shown to be thermal robust using MD simulations assisted by python trajectories. In this study, the cooperative stabilization mechanism for the evolution of As4O6 clusters is established and fundamental theoretical insights into the self-assembly of molecular cage systems are provided which can form the rational base for the design of cage based molecular crystals and supramolecular materials.
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BibTeX
@article{ali2026cooperative,
title = {{Cooperative stabilization mechanism and electrostatic evolution in the zero dimensional arsenolite cluster aggregates: a first principles investigation}},
author = {Basma Ali and Abdul Majid and Muhammad Tayyab Raza and Ali Hamza and Waheed Almasry and Muhammad Usman and Sajjad Haider},
journal = {RSC Advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra08223h},
url = {https://doi.org/10.1039/d6ra08223h},
note = {CC BY 3.0},
}
RIS
TY - JOUR
TI - Cooperative stabilization mechanism and electrostatic evolution in the zero dimensional arsenolite cluster aggregates: a first principles investigation
AU - Basma Ali
AU - Abdul Majid
AU - Muhammad Tayyab Raza
AU - Ali Hamza
AU - Waheed Almasry
AU - Muhammad Usman
AU - Sajjad Haider
PY - 2026
DA - 2026/10/09
JO - RSC Advances
DO - 10.1039/d6ra08223h
UR - https://doi.org/10.1039/d6ra08223h
AB - Aggregation mechanism of molecular cage compounds is important in the understanding of cooperative intermolecular interactions which dictate the formation and stability of molecular solids. In this work, a comprehensive first-principles investigations are performed to explore the structural evolution, energetic stability, electronic properties, electrostatic interactions and trajectory based dynamical analysis of the arsenolite (As4O6) cluster series (C1–C5). The structural relaxation and electronic structure calculations are performed using density functional theory (DFT). The thermal stability of the clusters is studied by molecular dynamics (MD) simulations with finite temperature trajectory analysis. The structural descriptors, energetic analysis, reactivity descriptors, charge analyses and molecular electrostatic potential (ΔMEP) analyses are systematically employed to elucidate the aggregation mechanism. These results show that the evolution of clusters is thermodynamically favorable and this evolution is progressively associated with a cooperative stabilization without altering their intrinsic cage geometry. The entire optimized aggregates are also shown to be thermal robust using MD simulations assisted by python trajectories. In this study, the cooperative stabilization mechanism for the evolution of As4O6 clusters is established and fundamental theoretical insights into the self-assembly of molecular cage systems are provided which can form the rational base for the design of cage based molecular crystals and supramolecular materials.
SN - 2046-2069
ER -