Stabilizing a 22 karat nanogolden cage.

نویسندگان

  • Q Wang
  • Q Sun
  • P Jena
چکیده

Since the discovery of C(60) fullerene, considerable efforts have been devoted to find other elements with similar hollow cage structures. However, search for hollow metallic cages with a diameter similar to that of C(60) fullerene has been elusive. We describe a procedure for the rational design of metallic cages by suitably choosing their size, composition, and charge state. A 22 karat nanogolden cage with a diameter of about 8.5 A and consisting of 12 Al and 20 Au atoms is found to be metastable, which can be stabilized by embedding a Mn(4) cluster. In contrast to bulk Mn, which is antiferromagnetic, and isolated Mn(4) cluster, which is ferromagnetic with a giant magnetic moment of 20mu(B), the Mn(4)@Al(12)Au(20) endohedral complex exhibits magnetic bistability with 0mu(B) and 14mu(B) configurations being energetically nearly degenerate. These results, based on density functional theory, open the door to design a novel class of endohedral complexes with possible applications.

برای دانلود 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

Effect of mold temperature on the microstructure and corrosion properties of a 14-karat gold alloy.

The objective of this research was to investigate the effect of mold temperature on grain interior and grain boundary reactions in a14-karat gold alloy. The alloy (Au-15%Ag-3%Pd-24 mass%Cu) was cast into an investment with different mold temperatures (22, 250,400, and 700°C) and then analyzed using SEM, X-ray diffraction, and potentiodynamic polarization tests. Lower mold temperatures(22 and 25...

متن کامل

Promotion of the Cupellation Method for Accurate Determination of Gold Alloy’s Karat Containing Platinum-Group Metals

The main standard method for gold karat determination is the cupellation method. However, this method is not sufficiently accurate to determine gold karat in the presence of insoluble Platinum–Group Metals (PGMs), such as Ir, Ru, and Rh. In this study, for the first time, a complementary method that can be used coupled with the reference cupellation method is presented for the high...

متن کامل

The rib cage stabilizes the human thoracic spine: An in vitro study using stepwise reduction of rib cage structures

The stabilizing effect of the rib cage on the human thoracic spine is still not sufficiently analyzed. For a better understanding of this effect as well as the calibration and validation of numerical models of the thoracic spine, experimental biomechanics data is required. This study aimed to determine (1) the stabilizing effect of the single rib cage structures on the human thoracic spine as w...

متن کامل

Folding Trp-cage to NMR resolution native structure using a coarse-grained model

We develop a coarse-grained protein model with a simplified amino acid interaction potential. We perform discrete molecular dynamics folding simulations of a small 20 residue protein – Trp-cage – from a fully extended conformation. We demonstrate the ability of the Trp-cage model to consistently reach conformations within 2Å backbone root-mean-square distance (RMSD) from the corresponding NMR s...

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

برای دانلود 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

عنوان ژورنال:
  • The Journal of chemical physics

دوره 131 20  شماره 

صفحات  -

تاریخ انتشار 2009