Does spin-orbit coupling effect favor planar structures for small platinum clusters?

نویسنده

  • Ali Sebetci
چکیده

We have performed relativistic effective core potential calculations with and without spin-orbit coupling term in the framework of the density functional theory and investigated the geometry and binding energy of different isomers of free platinum clusters Pt(n) (n = 4-6) for the spin multiplicities from singlet to nonet. The spin-orbit coupling effect has been discussed for the minimum-energy structures, relative stabilities, vibrational frequencies, magnetic moments, and the highest occupied and lowest unoccupied molecular-orbital gaps. It is found in contrast to some of the previous calculations that 3-D configurations are still lowest energy structures of these clusters, although spin-orbit effect makes some planar or quasi-planar geometries more stable than some other 3-D isomers. Spin-orbit coupling effects change the relative stability of various isomers.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

The structures of small cationic gas-phase platinum clusters

The structures of small platinum clusters Pt3−5 are determined using far-infrared multiple photon dissociation spectroscopy of their argon complexes combined with density functional theory calculations. The clusters are found to have compact structures, and Pt4 and Pt + 5 already favor three dimensional geometries, in contrast to a number of earlier predictions. Challenges in applying density f...

متن کامل

Communication: The structures of small cationic gas-phase platinum clusters.

The structures of small platinum clusters Pt(3-5)(+) are determined using far-infrared multiple photon dissociation spectroscopy of their argon complexes combined with density functional theory calculations. The clusters are found to have compact structures, and Pt(4)(+) and Pt(5)(+) already favor three-dimensional geometries, in contrast to a number of earlier predictions. Challenges in applyi...

متن کامل

The role of dimensionality on the quenching of spin-orbit effects in the optics of gold nanostructures.

By first-principles time-dependent density-functional calculations, we show the relevance of relativistic effects to shape the photoabsorption cross section of small gold clusters (Au(n), n < or = 8, and n = 20) and small nanowires (n < or = 7). The relativistic effects not only dictate the stabilization of planar geometries (as it has already been shown by treating the core electrons relativis...

متن کامل

Strong spin-orbit effects in small Pt clusters: geometric structure, magnetic isomers and anisotropy.

Ab initio density functional calculations including spin-orbit coupling (SOC) have been performed for Pt(n), n = 2-6 clusters. The strong SOC tends to stabilize planar structures for n = 2-5, whereas for clusters consisting of six atoms, three-dimensional structures remain preferred. SOC leads to the formation of large orbital magnetic moments and to a mixing of different spin states. Due to th...

متن کامل

Transverse electron focusing in systems with spin-orbit coupling

We study the transverse electron focusing in a two-dimensional electron gas with Rashba spin-orbit coupling. We show that the interplay between the external magnetic field and the spin-orbit coupling gives two branches of states with different cyclotron radius within the same energy window. This effect generates a splitting of the first focusing peak in two contributions. Each one of these cont...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:
  • Physical chemistry chemical physics : PCCP

دوره 11 6  شماره 

صفحات  -

تاریخ انتشار 2009