Abstract We have performed unbiased searches for the global minimum structures of (FeS) n + ( n =1–5) clusters using the CALYPSO method combined with density functional theory geometric optimisation. A large number of low-lying isomers are optimised at the B3PW91/6-311+G* theory level. Accurate ab initio calculations and harmonic vibrational analyses are undertaken to ensure that the optimised geometries are true minimum. They show that the most stable structures begin to exhibit three-dimensional (3D) configurations at n =3. The relative stabilities of (FeS) n + clusters for the ground-state structures are analysed on the basis of binding energies and HOMO-LUMO gaps. The theoretical results indicate that the binding energies of (FeS) n + tend to increase with cluster size. The maxima of HOMO-LUMO gaps (3.88 eV) for the most stable configurations appear at (FeS) + . Moreover, we have found that the (FeS) 2 + cluster possesses the lowest local magnetic moments compared to the other species. The origin of this magnetic phenomenon is also analysed in detail.
Zeitschrift für Naturforschung A – de Gruyter
Published: Jan 1, 2016
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera