From owner-chemistry@ccl.net Sat Oct 13 15:40:00 2018 From: "Henrique C. S. Junior henriquecsj() gmail.com" To: CCL Subject: CCL: Magnetic couplings using DFT in a spin frustrated system Message-Id: <-53507-181013153803-4317-HOOBU2q5+Jpmx7aTq4cD2A__server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary="00000000000056708c0578215701" Date: Sat, 13 Oct 2018 16:37:10 -0300 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj a gmail.com] --00000000000056708c0578215701 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Dear colleagues, I=E2=80=99m working with a copper trimeric system that hav= e the classic triangular shape and experiences spin frustration. This is my first time dealing with such system and, so far, from what I=E2=80=99m reading, I= know that the spins resonate between =E2=86=91=E2=86=91=E2=86=91 =E2=86=94 =E2= =86=91=E2=86=93=E2=86=91 =E2=86=94 =E2=86=91=E2=86=91=E2=86=93 and that the= triangle have couplings Jab, Jbc and Jca. My question is: how it is possible, using DFT, to obtain the three magnetic couplings (Jab, Jbc, Jca)? I=E2=80=99m supposing that the strategy of break= ing the molecule in three dimers and calculating a broken-symmetry is not going to work, right? Thanks in advance P.S.: I=E2=80=99m doing my calculations using the ORCA package. --=20 *Henrique C. S. Junior* --00000000000056708c0578215701 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable

Dear colleagues, I=E2= =80=99m working with a copper trimeric system that have the classic triangular shape and experiences spin frustration. This is= my first time dealing with such system and, so far, from what I=E2=80=99m read= ing, I know that the spins resonate between =E2=86=91=E2=86=91=E2=86=91 =E2=86=94 =E2= =86=91=E2=86=93=E2=86=91 =E2=86=94 =E2=86=91=E2=86=91=E2=86=93 and that the= triangle have couplings Jab, Jbc and Jca.

My question is: how it is possible,= using DFT, to obtain the three magnetic couplings (Jab, Jbc, Jca)? I=E2=80=99m supposing that the st= rategy of breaking the molecule in three dimers and calculating a broken-symmetry is not going= to work, right?

Thanks in advance

=C2=A0

P.S.: I=E2=80=99m doing my calculat= ions using the ORCA package.

<= font color=3D"#808080">Henrique C. S. Junior

--00000000000056708c0578215701-- From owner-chemistry@ccl.net Sat Oct 13 21:08:00 2018 From: "Nuno A. G. Bandeira nuno.bandeira|ist.utl.pt" To: CCL Subject: CCL: Magnetic couplings using DFT in a spin frustrated system Message-Id: <-53508-181013200214-24670-2Eoq11JL2Tz8fvtKMoZ9kg**server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Language: pt-PT-preAO Content-Type: multipart/alternative; boundary="------------8AB339F84A21FC7F212EF617" Date: Sun, 14 Oct 2018 01:04:29 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira:_:ist.utl.pt] This is a multi-part message in MIME format. --------------8AB339F84A21FC7F212EF617 Content-Type: text/plain; charset=utf-8; format=flowed Content-Transfer-Encoding: 8bit Dear Henrique, You're already providing the answer to something you don't know. If the system is really spin frustrated then Jab=Jbc=Jca and the local spin doublets should be completely degenerate in the electronic spectrum. You can calculate as many J's as the number of spins you can flip, many people in the literature have done so including me. I see no reason why the strategy you propose shouldn't work. Regards, Nuno > Dear colleagues, I’m working with a copper trimeric system that have > the classic triangular shape and experiences spin frustration. This is > my first time dealing with such system and, so far, from what I’m > reading, I know that the spins resonate between ↑↑↑ ↔ ↑↓↑ ↔ ↑↑↓ and > that the triangle have couplings Jab, Jbc and Jca. > > My question is: how it is possible, using DFT, to obtain the three > magnetic couplings (Jab, Jbc, Jca)? I’m supposing that the strategy of > breaking the molecule in three dimers and calculating a > broken-symmetry is not going to work, right? > > Thanks in advance > > P.S.: I’m doing my calculations using the ORCA package. > > > -- > *Henrique C. S. Junior* > -- Nuno A. G. Bandeira, AMRSC BioISI - Biosystems & Integrative Sciences Institute; Faculty of Sciences, University of Lisbon Campo Grande-C8 1749-016 Lisboa Portugal Phone: +351 21 750 01 96 -------- https://www.researchgate.net/profile/Nuno_Bandeira http://www.researcherid.com/rid/B-6399-2012 http://orcid.org/0000-0002-5754-7328 http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa --------------8AB339F84A21FC7F212EF617 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: 8bit

Dear Henrique,

You're already providing the answer to something you don't know. If the system is really spin frustrated then Jab=Jbc=Jca and the local spin doublets should be completely degenerate in the electronic spectrum.

You can calculate as many J's as the number of spins you can flip, many people in the literature have done so including me. I see no reason why the strategy you propose shouldn't work.

Regards,
Nuno

Dear colleagues, I’m working with a copper trimeric system that have the classic triangular shape and experiences spin frustration. This is my first time dealing with such system and, so far, from what I’m reading, I know that the spins resonate between ↑↑↑ ↔ ↑↓↑ ↔ ↑↑↓ and that the triangle have couplings Jab, Jbc and Jca.

My question is: how it is possible, using DFT, to obtain the three magnetic couplings (Jab, Jbc, Jca)? I’m supposing that the strategy of breaking the molecule in three dimers and calculating a broken-symmetry is not going to work, right?

Thanks in advance

P.S.: I’m doing my calculations using the ORCA package.

--

Henrique C. S. Junior

-- 
Nuno A. G. Bandeira, AMRSC
BioISI - Biosystems & Integrative Sciences Institute;
Faculty of Sciences, University of Lisbon
Campo Grande-C8 1749-016 Lisboa Portugal

Phone: +351 21 750 01 96 
--------

https://www.researchgate.net/profile/Nuno_Bandeira
http://www.researcherid.com/rid/B-6399-2012 
http://orcid.org/0000-0002-5754-7328 
http://pt.linkedin.com/pub/nuno-a-g-bandeira/47/55a/2aa

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