Electronic Structure and Magnetic Properties of a Molecular Octanuclear Chromium-Based Ring

被引：13

作者：

Slusarski, T. ^{[2
]}

Brzostowski, B. ^{[1
]}

Tomecka, D. ^{[2
]}

Kamieniarz, G. ^{[2
]}

机构：

[1] Univ Zielona Gora, Inst Phys, PL-65516 Zielona Gora, Poland

[2] Adam Mickiewicz Univ Poznan, Fac Phys, PL-61614 Poznan, Poland

来源：

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY | 2011年 / 11卷 / 10期

关键词：

DFT Calculations; Molecular Magnets; Heterometallic Wheels; Chromium; CHEMISTRY; SIESTA; ORDER;

D O I：

10.1166/jnn.2011.4300

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A comprehensive study of electronic and magnetic properties of Cr(8)F(8)Piv(16) (HPiv = pivalic acid, trimethyl acetic acid) molecular ring is presented. The total, local and orbital projected density of states are calculated by the first principle density functional theory calculations using the package SIESTA. The original molecule has been approximated by replacing the pivallic groups by H atoms (hydrogen saturation). Electron density, deformation density, electrostatic potential and spin density maps are analyzed and compared with experiment for the first time. Magnetic properties are investigated in detail. Magnetic moments are calculated using two different approaches: the Mulliken one and integration of muffin-tin sphere with a given radius. Different magnetic configurations (ferromagnetic, antiferromagnetic and many more with randomly distributed spins up and down) are considered to extract exchange interaction parameter J and check the stability of its estimate.

引用

页码：9080 / 9087

页数：8

共 25 条

[1] Density-functional study of the Cr8 antiferromagnetic ring [J].

Bellini, V. ;

Olivieri, A. ;

Manghi, F. .

PHYSICAL REVIEW B, 2006, 73 (18)

[2] ALTERNATING-CURRENT SUSCEPTIBILITY, HIGH-FIELD MAGNETIZATION, AND MILLIMETER BAND EPR EVIDENCE FOR A GROUND S = 10 STATE IN [MN12O12(CH3COO)16(H2O)4].2CH3COOH.4H2O [J].

CANESCHI, A ;

GATTESCHI, D ;

SESSOLI, R ;

BARRA, AL ;

BRUNEL, LC ;

GUILLOT, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (15) :5873-5874

[3] Theoretical study of the magnetic properties of an Mn12 single-molecule magnet with a loop structure:: The role of the next-nearest neighbor interactions [J].

Cano, Joan ;

Costa, Ruben ;

Alvarez, Santiago ;

Ruiz, Eliseo .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (03) :782-788

[4] Topology and spin dynamics in magnetic molecules [J].

Carretta, S ;

Santini, P ;

Amoretti, G ;

Affronte, M ;

Ghirri, A ;

Sheikin, I ;

Piligkos, S ;

Timco, G ;

Winpenny, REP .

PHYSICAL REVIEW B, 2005, 72 (06)

[5] Microscopic spin Hamiltonian of a Cr8 antiferromagnetic ring from inelastic neutron scattering -: art. no. 094405 [J].

Carretta, S ;

van Slageren, J ;

Guidi, T ;

Liviotti, E ;

Mondelli, C ;

Rovai, D ;

Cornia, A ;

Dearden, AL ;

Carsughi, F ;

Affronte, M ;

Frost, CD ;

Winpenny, REP ;

Gatteschi, D ;

Amoretti, G ;

Caciuffo, R .

PHYSICAL REVIEW B, 2003, 67 (09) :944051-944058

[6] Successful grafting of isolated molecular Cr7Ni rings on Au(111) surface [J].

Corradini, V. ;

Moro, F. ;

Biagi, R. ;

De Renzi, V. ;

del Pennino, U. ;

Bellini, V. ;

Carretta, S. ;

Santini, P. ;

Milway, V. A. ;

Timco, G. ;

Winpenny, R. E. P. ;

Affronte, M. .

PHYSICAL REVIEW B, 2009, 79 (14)

[7] Macroscopic measurement of resonant magnetization tunneling in high-spin molecules [J].

Friedman, JR ;

Sarachik, MP ;

Tejada, J ;

Ziolo, R .

PHYSICAL REVIEW LETTERS, 1996, 76 (20) :3830-3833

[8]

GATTESCHI D, 1994, SCIENCE, V265, P1954

[9] Phenomenological modeling of molecular-based rings beyond the strong exchange limit: Bond alternation and single-ion anisotropy effects [J].

Kamieniarz, G. ;

Kozlowski, P. ;

Musial, G. ;

Florek, W. ;

Antkowiak, M. ;

Haglauer, M. ;

D'Auria, A. Caramico ;

Esposito, F. .

INORGANICA CHIMICA ACTA, 2008, 361 (12-13) :3690-3696

[10] Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale [J].

Kokalj, A .

COMPUTATIONAL MATERIALS SCIENCE, 2003, 28 (02) :155-168

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