We re-examine the question of whether the geometrical ground state of neutral and ionized clusters are identical. Using a well defined criterion for being "identical" together, the extensive sampling methods on a potential energy surface calculated by density functional theory, we show that the ground states are in general different. This behavior is to be expected whenever there are metastable configurations which are close in energy to the ground state, but it disagrees with previous studies.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3569564 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Directed Electrostatics Strategy Integrated as a Graph Neural Network Approach for Accelerated Cluster Structure Prediction.
J Chem Theory Comput
January 2025
Advanced Artificial Intelligence Theoretical and Computational Chemistry Laboratory, School of Chemistry, University of Hyderabad, Hyderabad, Telangana 500046, India.
We present a directed electrostatics strategy integrated as a graph neural network (DESIGNN) approach for predicting stable nanocluster structures on their potential energy surfaces (PESs). The DESIGNN approach is a graph neural network (GNN)-based model for building structures of large atomic clusters with specific sizes and point-group symmetry. This model assists in the structure building of atomic metal clusters by predicting molecular electrostatic potential (MESP) topography minima on their structural evolution paths.
View Article and Find Full Text PDFTunnel barriers for Fe-based spin valves providing high spin-polarized current.
Phys Chem Chem Phys
January 2025
King Abdullah University of Science and Technology (KAUST), Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
Employing density functional theory for ground state quantum mechanical calculations and the non-equilibrium Green's function method for transport calculations, we investigate the potential of CdS, ZnS, CdZnS, and ZnCdS as tunnel barriers in magnetic tunnel junctions for spintronics. Based on the finding that the valence band edges of these semiconductors are dominated by p orbitals and the conduction band edges by s orbitals, we show that symmetry filtering of the Bloch states in magnetic tunnel junctions with Fe electrodes results in high tunneling magnetoresistances and high spin-polarized current (up to two orders of magnitude higher than in the case of the Fe/MgO/Fe magnetic tunnel junction).
View Article and Find Full Text PDFUnlocking the mechanical, thermodynamic and thermoelectric properties of NaSbS: A DFT scheme.
Heliyon
January 2025
Department of Physics, University of Rajshahi, Rajshahi, 6205, Bangladesh.
The present study focuses on the ground state mechanical, acoustic, thermodynamic and electronic transport properties of NaSbS polymorphs using the density functional theory (DFT) and semi-classical Boltzmann transport theory. The mechanical stability of the polymorphs is affirmed by the calculated elastic tensor. The calculated elastic properties asserted that all the polymorphs exhibit soft, brittle, anisotropic nature containing dominant covalent bonding.
View Article and Find Full Text PDFNiemann-pick disease with visceral and pulmonary involvement in a resource limited setting: A rare case report.
Radiol Case Rep
March 2025
Department of Radiology, Addis Ababa University, College of Health Sciences, Addis Ababa, Ethiopia.
Niemann-Pick disease (NPD) is an autosomal recessive disease caused by deficient lysosomal enzyme or faulty cholesterol transport. A 9-year-old male patient presented with 6 years of abdominal swelling, previously treated as tuberculosis. He exhibited hepatosplenomegaly, delayed growth, and pancytopenia.
View Article and Find Full Text PDFGround validation of manipulator adaptive variable admittance control method for detumbling a space noncooperative satellite.
Sci Rep
January 2025
Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang, 110016, China.
To achieve rapid and stable detumbling of a space noncooperative satellite, an adaptive variable admittance control method for the manipulator is proposed and verified through simulation study and the ground experiment. The control block diagram of the proposed method is presented, and the adaptive variable admittance compliant detumbling control model is established. The proposed controller includes the fixed admittance controller in manipulator task space, the adaptive pose compensator for the grasping point on docking ring, and the damping adaptive regulator based on manipulator joint angular velocity, and the stability is proven by the Lyapunov method.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!