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- W1742472797 abstract "A density functional study was performed for the Rh 13 cluster using the linear combination of Gaussian-type orbitals density functional theory (LCGTO-DFT) approach. The calculations employed both the local density approximation (LDA) as well as the generalized gradient approximation (GGA) in combination with a quasi-relativistic effective core potential (QECP). Initial structures for the geometry optimization were taken along Born–Oppenheimer molecular dynamics (BOMD) trajectories. The BOMD trajectories were performed at different temperatures and considered different potential energy surfaces (PES). As a result, several hundred isomers of the Rh 13 cluster in different spin multiplicities were optimized with the aim to determine the lowest energy structures. All geometry optimizations were performed without any symmetry restriction. A vibrational analysis was performed to characterize these isomers. Structural parameters, relative stability energy, harmonic frequencies, binding energy, and most relevant Kohn–Sham (KS) molecular orbitals are reported. The obtained results are compared with available data from the literature. This study predicts a low symmetry biplanarlike structure as the ground-state structure of Rh 13 with 11 unpaired electrons. This isomer was first noticed by inspection of first-principle Born–Oppenheimer molecular dynamics (BOMD) simulations between 300 and 600 K. This represents the most extensive theoretical study on the ground-state structure of the Rh 13 cluster and underlines the importance of BOMD simulations to fully explore the PES landscapes of complicated systems." @default.
- W1742472797 created "2016-06-24" @default.
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- W1742472797 date "2013-07-01" @default.
- W1742472797 modified "2023-09-27" @default.
- W1742472797 title "A density functional study of Rh<sub>13</sub>" @default.
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- W1742472797 cites W1556801875 @default.
- W1742472797 cites W1641598428 @default.
- W1742472797 cites W1923550348 @default.
- W1742472797 cites W1965603563 @default.
- W1742472797 cites W1966790379 @default.
- W1742472797 cites W1969739544 @default.
- W1742472797 cites W1971883351 @default.
- W1742472797 cites W1973476071 @default.
- W1742472797 cites W1974780529 @default.
- W1742472797 cites W1975180250 @default.
- W1742472797 cites W1978015696 @default.
- W1742472797 cites W1978386204 @default.
- W1742472797 cites W1980776638 @default.
- W1742472797 cites W1981460063 @default.
- W1742472797 cites W1983491128 @default.
- W1742472797 cites W1985432369 @default.
- W1742472797 cites W1989191327 @default.
- W1742472797 cites W1990010932 @default.
- W1742472797 cites W1991149034 @default.
- W1742472797 cites W1991794210 @default.
- W1742472797 cites W1996814495 @default.
- W1742472797 cites W2001447809 @default.
- W1742472797 cites W2009513979 @default.
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- W1742472797 cites W2022218660 @default.
- W1742472797 cites W2026097276 @default.
- W1742472797 cites W2030009329 @default.
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- W1742472797 cites W2037466247 @default.
- W1742472797 cites W2038533471 @default.
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- W1742472797 doi "https://doi.org/10.1139/cjc-2012-0493" @default.
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