Apr 10, 2009

Small iron doped carbon clusters: a comparison with early and late first-row transition metal doped clusters

The Journal of Chemical Physics
Laura LargoPilar Redondo

Abstract

A systematic study of the three lowest-lying structures, namely, linear, fan, and cyclic, of neutral FeC(n) (n = 1-8) clusters on the singlet, triplet, quintet, and septet potential energy surfaces has been carried out. Predictions for their electronic energies, rotational constants, dipole moments, and vibrational frequencies have been made using the B3LYP method in conjunction with the 6-311+G(d) basis set. Triplet or quintet states are found as the lowest-lying ones for FeC(n) clusters, and the septet states are found more stable than the singlet ones. The incremental binding energies show an even-odd parity effect, with n-even clusters being more stable than the n-odd ones in the linear and fan clusters, whereas a decrease with n is found for cyclic ones. The most stable isomers for FeC(n) clusters correspond to a fan-type structure for n < or = 4, whereas for n > or = 6 cyclic structures are the most stable. Only in the case of n = 5 the most stable isomer is the linear structure. Comparing the results of FeC(n) clusters with the previously studied TMC(n) (TM = Sc, Ti, V, Co, and Zn) systems, we can see that, as it should be expected, iron doped carbon clusters present an intermediate behavior between early and late first-...Continue Reading

  • References12
  • Citations4

Citations

Mentioned in this Paper

Triplet, Centriole
Solitary Microtubule Component of Centriole or Axonemal Complex
Singlet

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Synthetic Genetic Array Analysis

Synthetic genetic arrays allow the systematic examination of genetic interactions. Here is the latest research focusing on synthetic genetic arrays and their analyses.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

Head And Neck Squamous Cell Carcinoma

Squamous cell carcinomas account for >90% of all tumors in the head and neck region. Head and neck squamous cell carcinoma incidence has increased dramatically recently with little improvement in patient outcomes. Here is the latest research on this aggressive malignancy.

Signaling in Adult Neurogenesis

Neural stem cells play a critical role in the production of neuronal cells in neurogenesis is of great importance. Of interest is the role signalling mechanisms in adult neurogenesis. Discover the latest research on signalling in adult neurogenesis.

Psychiatric Chronotherapy

Psychiatric Chronotherapy considers the circadian rhythm as a major factor for optimizing therapeutic efficacy of psychiatric interventions. Discover the latest research on Psychiatric Chronotherapy here.

Epigenetic Memory

Epigenetic memory refers to the heritable genetic changes that are not explained by the DNA sequence. Find the latest research on epigenetic memory here.

Bone Marrow Neoplasms

Bone Marrow Neoplasms are cancers that occur in the bone marrow. Discover the latest research on Bone Marrow Neoplasms here.