NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2014, 5 (4), P. 494-508
ELECTRONIC STRUCTURE AND STABILIZATION OF C60 FULLERENES ENCAPSULATING ACTINIDE ATOM
M. V. Ryzhkov – Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia; ryz@ihim.uran.ru
A. L. Ivanovskii – Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, 620990, Ekaterinburg, Russia
B. Delley – Paul Scherrer Institut WHGA 123, CH-5232, Villigen PSI, Switzerland
The geometry optimization of the neutral molecules An@C60 (An = Th – Md) was carried out using the DFT based Dmol3 method. In order to perform calculations for these complexes’ electronic structures, the fully relativistic discrete variational method (RDV) was used. Two types of stable position of metal atom inside
the C60 cage were obtained. The most stable non-central positions are favored over the position of actinide in the fullerene center for all An@C60 complexes. Systems containing light actinides have considerable energetic stability, which is noticeably greater than that of corresponding exohedral and “networked” complexes. The 5f-orbitals’ contribution to chemical bonding was found to be noticeably less than that of the 6d-states, even for the complexes at the beginning of An@C60 row. The e ective charges on the actinide atoms were calculated using integral scheme incorporated in RDV and Hirshfeld procedure of DMol3 code.
Keywords: fullerenes, actinides, ab initio methods, relativistic calculations, molecular structure, stability.
PACS 31.15A, 31.15ae, 31.15aj, 31.15E
I think you have observed some very interesting details , regards for the post.
Thanks for every other wonderful article. The place else may just anyone get that type of info in such a perfect approach of writing? I’ve a presentation next week, and I am at the look for such information.
May I request more information on the subject? All of your articles are extremely useful to me. Thank you!
Hello There. I discovered your blog the use of msn. That is a really well written article. I will make sure to bookmark it and come back to learn more of your useful information. Thank you for the post. I will certainly comeback.
I like what you guys are up too. Such intelligent work and reporting! Carry on the superb works guys I¦ve incorporated you guys to my blogroll. I think it’ll improve the value of my website
I like what you guys are up also. Such intelligent work and reporting! Keep up the superb works guys I¦ve incorporated you guys to my blogroll. I think it’ll improve the value of my site
he blog was how do i say it… relevant, finally something that helped me. Thanks
excellent issues altogether, you just received a emblem new reader. What may you recommend in regards to your publish that you simply made a few days ago? Any sure?
Hello there, I found your blog via Google while looking for a related topic, your web site came up, it looks great. I have bookmarked it in my google bookmarks.
you have a great blog here! would you like to make some invite posts on my blog?
hello!,I like your writing very much! share we communicate more about your post on AOL? I require a specialist on this area to solve my problem. May be that’s you! Looking forward to see you.
Hi there just wanted to give you a brief heads up and let you know a few of the pictures aren’t loading properly. I’m not sure why but I think its a linking issue. I’ve tried it in two different web browsers and both show the same outcome.
Howdy just wanted to give you a quick heads up and let you know a few of the pictures aren’t loading properly. I’m not sure why but I think its a linking issue. I’ve tried it in two different internet browsers and both show the same outcome.
O Cupom da Vez é um aplicativo inovador que permite aos usuários ganhar dinheiro extra ao avaliar produtos e cupons em categorias como vestuário, eletrônicos, itens domésticos e muito mais.
What i do not realize is in reality how you are now not really a lot more well-favored than you might be right now. You are very intelligent. You know thus considerably in terms of this topic, made me in my opinion believe it from numerous varied angles. Its like men and women aren’t involved unless it¦s something to do with Lady gaga! Your own stuffs outstanding. Always take care of it up!
Only wanna input on few general things, The website design and style is perfect, the subject material is real excellent : D.
Thanks for sharing superb informations. Your web site is so cool. I am impressed by the details that you?¦ve on this site. It reveals how nicely you perceive this subject. Bookmarked this website page, will come back for more articles. You, my pal, ROCK! I found simply the information I already searched everywhere and just could not come across. What an ideal web site.
Great work! This is the type of information that should be shared around the net. Shame on Google for not positioning this post higher! Come on over and visit my web site . Thanks =)
Great line up. We will be linking to this great article on our site. Keep up the good writing.