Geometric Structure, Electronic Structure, and Spin Transition of Fe<SUP>2+</SUP> Spin-crossover Molecules
AbstractWe present a density functional study on the geometric structure, electronic structureand spin transition of a series of Fe2+ spin-crossover molecules, i.e., [Fe(abpt)2(NCS)2] (1),[Fe(abpt)2(NCSe)2] (2), and [Fe(abpt)2(C(CN)3)2] (3) with abpt = 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole in order to shed light on more about the dynamics of the spin-crossover phenomenon.All results presented in this study were obtained by using the exchange correlation PBE functional.For better accuracy, the hexadecapolar expansion scheme is adopted for resolving the charge densityand Coulombic potential. Our calculated results demonstrate that the transition between the low-spin (LS) and high-spin (HS) states of these Fe2+ molecules is accompanied with redistributionof atomic charge and reformation of molecular orbitals. These cause dierences in the kineticenergy, the electrostatic energy as well as the total energy between the LS and HS states. TheLS state is advantage in the kinetic energy in comparison to the HS state, while the HS state isadvantage in the electrostatic energy. Moreover, the coulomb attraction energy between the Fe2+ion and its surrounding anionic ions plays a crucial role for spin crossover occurring.
Download data is not yet available.
How to Cite
Thanh, N. V., Anh, N. T. N., & Tuan, N. A. (2013). Geometric Structure, Electronic Structure, and Spin Transition of Fe<SUP>2+</SUP> Spin-crossover Molecules. Communications in Physics, 22(4), 309. https://doi.org/10.15625/0868-3166/22/4/2365
LicenseAuthors who publish with CIP agree with the following terms:
- The manuscript is not under consideration for publication elsewhere. When a manuscript is accepted for publication, the author agrees to automatic transfer of the copyright to the editorial office.
- The manuscript should not be published elsewhere in any language without the consent of the copyright holders. Authors have the right to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal’s published version of their work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are encouraged to post their work online (e.g., in institutional repositories or on their websites) prior to or during the submission process, as it can lead to productive exchanges or/and greater number of citation to the to-be-published work (See The Effect of Open Access).