Journal ArticleDOI
Exploring the structural stability order and electronic properties of transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage clusters–A density functional simulation
Ravi Trivedi,Vikash Mishra +1 more
TLDR
In this paper, the structural stability order and electronic properties of the transition metal M@Ge12 (M = Co, Pd, Tc, and Zr) doped germanium cage has been carried out at B3LYP/LANL2DZ ECP level by using spin polarized density functional theory.About:
This article is published in Journal of Molecular Structure.The article was published on 2021-02-15. It has received 9 citations till now. The article focuses on the topics: Hexagonal prism & Density of states.read more
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A Simplistic Approach for Preparation of Alkylidenemalononitrile Derivatives: Characterization, In silico Studies, Quantum Chemical Evaluation, Molecular Docking, and In vitro Biological Activity Evaluation
TL;DR: In this article, a green grinding-based catalyst free Knoevenagel condensation of aldehydes/ketones and malononitrile for the rapid preparation of twelve different derivatives (C1-C12) is proposed.
Journal ArticleDOI
Structural Evolution, Electronic Structures, and Vibrational Properties of Anionic LuGen (n = 5-17) Clusters: From Lu-Linked to Lu-Encapsulated Configurations.
TL;DR: In this paper, the structural evolution pattern and electronic properties of Lu-doped germanium anion clusters, LuGen- (n = 5-17), have been investigated using a global search method combined with a double hybrid density functional theory and by comparing the theoretical PES spectra with the experimental ones.
Journal ArticleDOI
Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe n λ with n = 1-13 and λ = -1, 0, and +1.
Bin Liu,Jucai Yang +1 more
TL;DR: In this paper, an unbiased global search technique combined with a double-density functional scheme was used to identify the lowest energy minima of the germanium clusters based on calculated energies and measured photoelectron spectra.
Journal ArticleDOI
Effect of pressure on electrical and optical properties of metal doped TiO2
TL;DR: In this article , a comparative study of the electrical and optical properties has been done on 3d-doped powder and its corresponding pellets, with doping concentration $x= 0.05$.
Journal ArticleDOI
Growth behavior and electronic and optical properties of IrGe n ( n = 1–20) clusters
TL;DR: In this article, the structural and electronic properties of small IrGen (n = 1-20) clusters were investigated and a cage-like configuration where the iridium atom is encapsulated inside a germanium cage was predicted to be favored for n ≥ 12.
References
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
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Natural population analysis
TL;DR: In this paper, a method of "natural population analysis" was developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets, which seems to exhibit improved numerical stability and to better describe the electron distribution in compounds of high ionic character.
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cclib: A library for package‐independent computational chemistry algorithms
TL;DR: The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.
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