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Silicon and Hydrogen Chemistry under Laboratory Conditions Mimicking the Atmosphere of Evolved Stars.
Astrophys J
January 2021
Instituto de Ciencia de Materiales de Madrid (ICMM. CSIC). Materials Science Factory. Structure of Nanoscopic Systems Group. c/Sor Juana Inés de la Cruz 3, 28049 Cantoblanco, Madrid, Spain.
Article Synopsis
- Silicon is found in space materials like dust grains and meteorites, with thirteen silicon-bearing molecules, including silane, detected in regions like late-type stars and molecular clouds.
- This study looks at how atomic silicon interacts with hydrogen under conditions similar to those in evolved stars, resulting in the formation of silane, disilane, and amorphous hydrogenated silicon.
- The research suggests that gas-phase reactions could produce silane in carbon-rich stars, while interaction with water vapor could lead to the transformation of silicon dust into silicates.
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method.
J Chem Theory Comput
April 2020
Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.
Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication.
View Article and Find Full Text PDFSystematic First-Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides: SiH ( = 1-3).
J Phys Chem A
October 2019
Department of Physics , Indian Institute of Technology Bombay, Powai , Mumbai 400076 , India.
We have performed first-principles electron-correlated calculations employing large basis sets to optimize the geometries and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides: SiH, = 1, 2, 3. The geometry optimization for various isomers was carried out at the coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] level of theory, while their excited states and absorption spectra were computed using a large-scale multireference singles-doubles configuration-interaction approach, which includes electron-correlation effects at a sophisticated level. Our calculated spectra are the first ones for SiH and SiH conformers, while for SiH, we obtain excellent agreement with the experimental measurements, suggesting that our computational approach is reliable.
View Article and Find Full Text PDFHexagonal silicon grown from higher order silanes.
Nanotechnology
July 2019
Eindhoven University of Technology, Department of Applied Physics, Eindhoven, The Netherlands.
We demonstrate the merits of an unexplored precursor, tetrasilane (SiH), as compared to disilane (SiH) for the growth of defect-free, epitaxial hexagonal silicon (Si). We investigate the growth kinetics of hexagonal Si shells epitaxially around defect-free wurtzite gallium phosphide (GaP) nanowires. Two temperature regimes are identified, representing two different surface reaction mechanisms for both types of precursors.
View Article and Find Full Text PDFHydrogen segregation and its roles in structural stability and metallization: silane under pressure.
Sci Rep
August 2015
1] State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China [2] Beijing Computational Science Research Center, Beijing 10084, China.
We present results from first-principles calculations on silane (SiH4) under pressure. We find that a three dimensional P-3 structure becomes the most stable phase above 241 GPa. A prominent structural feature, which separates the P-3 structure from previously observed/predicted SiH4 structures, is that a fraction of hydrogen leaves the Si-H bonding environment and forms segregated H2 units.
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