The crystal structure of deuterium fluoride

Johnson, Mike; Sándor, E.; Arzi, E.

doi:10.1107/s0567740875006711

Cited by 120 publications

(78 citation statements)

References 9 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the case of the tetramer and pentamer, however, there is still some debate. 23,24 X-ray and neutron diffraction experiments 25 have shown that solid HF tends to form infinite zig-zag chains with very large cooperative effects. Therefore, there must be an inversion of the relative stability of the cyclic and chain isomers as the aggregate grows.…”

Section: Introductionmentioning

confidence: 99%

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Salvador

Szczȩśniak

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

The differences between three previously defined counterpoise ͑CP͒ schemes for removing the BSSE in molecular complexes formed by more than two subunits have been assessed by CP-corrected geometry optimizations and frequency calculations for the hydrogen fluoride trimer and tetramer. The types of the functional counterpoise ͑FC͒ procedures included the site-site ͑SSFC͒, pairwise additive, and hierarchical Valiron-Mayer ͑VMFC͒ schemes. The latter approach takes into account the basis set extension of the dimers in the trimer, dimers and trimers in the tetramer, etc. The number of different calculations required to apply this counterpoise scheme increases very rapidly with the cluster size. The symmetry of the chosen systems makes the test of this approach computationally feasible. All the optimizations and frequency calculations have been carried out automatically using a new program that generates the necessary input files and repeatedly calls a slightly modified version of a Gaussian link. The results show that geometrical parameters, zero-point vibrational energies, and redshifts computed on the CP-corrected potential energy surfaces differ considerably from those evaluated on the uncorrected surfaces. The structural and energetic properties obtained with the conventional SSFC procedure are almost identical to those predicted by the more costly and complex VMFC method. Hence, the former seems to be more appropriate in the present case. Furthermore, symmetry-adapted perturbation theory calculations show the importance of computing the interaction energies at the CP-corrected geometries.

show abstract

Section: Introductionmentioning

confidence: 99%

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Salvador

Szczȩśniak

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The microscopic structure of HF has been the focus of the intense theoretical and experimental investigations. [21][22][23] Due to the hydrogen bond, the crystal HF consists of zigzag chains of HF molecules as shown in Fig. 1(a).…”

Section: Author(s) All Article Content Except Where Otherwise Notedmentioning

confidence: 99%

“…24 So, it is favor for fabricating this nanostructure in the experiment. The most important is that HF molecule has a dipole moment of 1.91 Debye, 21 which is the largest in the polar molecules. Due to the strong dipole moment of the zigzag [-H-F-] n chains, the considerable localized electronic potential would drop across the two edges of the ZGNR.…”

mentioning

confidence: 99%

Enhanced half-metallicity in the zigzag graphene nanoribbons by adsorption of the zigzag hydrogen fluoride molecular chains

Gong

Zhang

et al. 2014

AIP Advances

View full text Add to dashboard Cite

A comprehensive theoretical study of the half-metallicity in the zigzag graphene nanoribbons (ZGNRs) by adsorption of the zigzag hydrogen fluoride chains was presented. The ZGNR by adsorption of the hydrogen fluoride chains could be half-metallic when a critical length of the hydrogen fluoride chain is achieved on the ZGNR at low temperature. It was found that the strong dipole moments of the hydrogen fluoride chains act as the constant electric field. Our results suggest a huge possibility in spintronics device applications for achieving half-metallicity in the ZGNRs without the excessively high external electric fields.

show abstract

“…Solid hydrogen fluoride is constituted of parallel zig-zag chains [1][2][3] and it is apparent from its properties that these chains, to a certain extent, also persist in the liquid phase. To describe liquid hydrogen fluoride, many simulations have been carried out; see e.g., Refs.…”

Section: Introductionmentioning

confidence: 99%

Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States

Kreitmeir

Mortensen

Bertagnolli

et al. 2002

High Performance Computing in Science and Engineering ’01

View full text Add to dashboard Cite

Liquid hydrogen fluoride is a simple but interesting system for studies of the influence of hydrogen bonds on physical properties. We have performed ab initio molecular dynamics simulations of HF at several thermodynamic states, where we examine the microscopic structure of the liquid as well as its static and dynamic properties. The results obtained show good agreement with well established data, and, moreover, we were able to show significant changes within the structure depending on the system's temperature and density.

show abstract

The crystal structure of deuterium fluoride

Cited by 120 publications

References 9 publications

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4)

Enhanced half-metallicity in the zigzag graphene nanoribbons by adsorption of the zigzag hydrogen fluoride molecular chains

Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States

Contact Info

Product

Resources

About