Geometrical and Electronic Structure of the Pt<sub>7</sub> Cluster: A Density Functional Study
Bibliographic record
Abstract
We present a study on the structural and electronic properties of the Pt 7 cluster by using density functional theory within the generalized gradient approximation for the exchange and correlation. The structures, relative stabilities, and vibrational frequencies of various isomers are calculated and compared with the well-studied Au 7 cluster. The ground state of the Pt 7 cluster favors a three-dimensional geometry two-dimensional local minima are not located whereas for its neighbor, gold heptamer, a two-dimensional geometry is favored. The most stable isomer of Au 7 is found to be an edge-capped rhombus structure and an edge-capped tetrahedron structure is found to be the most stable three-dimensional local minimum. The ground state of the Pt 7 cluster is found to be a coupled tetragonal pyramid structure with the quintet state in contrast to a pentagonal bipyramid structure obtained by semiempirical molecular dynamics calculation. The natural orbital analysis shows that the overall charge transfer is from 6s to 5d orbitals in the Pt 7 cluster, whereas in Au 7 cluster it is from 5d to 6s. The molecular orbital picture shows that the bonding orbitals are due to the hybridization between 5d and 6s molecular orbitals in Pt 7 cluster, and the nonbonding and antibonding orbitals lie close to the highest occupied molecular orbital. This may be compared with the Au 7 electronic structure, where the nonbonding and antibonding orbitals mainly consists of 5d6s hybridized molecular orbitals.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".