Alternative low-symmetry structure for 13-atom metal clusters

Citation:
Chang, CM, Chou MY.  2004.  Alternative low-symmetry structure for 13-atom metal clusters, Sep. Physical Review Letters. 93:4., Number 13

Abstract:

The atomic geometry, electronic structure, and magnetic moment of 4d transition-metal clusters with 13 atoms are studied by pseudopotential density-functional calculations. We find a new buckled biplanar structure with a C-2v symmetry stabilized by enhanced s-d hybridization. It has a lower energy than the close-packed icosahedral or cuboctahedral structure for elements with more than half-filled d shells. The magnetic moments of this buckled biplanar structure are found to be smaller than those of the icosahedral structure and closer to available experimental results.

Notes:

ISI Document Delivery No.: 857PSTimes Cited: 79Cited Reference Count: 31Cited References: Hakkinen H, 2003, J PHYS CHEM A, V107, P6168, DOI 10.1021/jp035437i KHANNA SN, 2003, QUANTUM PHENOMENA CL Oviedo J, 2002, J CHEM PHYS, V117, P9548, DOI 10.1063/1.1524154 Hakkinen H, 2002, PHYS REV LETT, V89, DOI 10.1103/PhysRevLett.89.033401 Kumar V, 2002, PHYS REV B, V65 Thomas OC, 2001, J CHEM PHYS, V114, P5514, DOI 10.1063/1.1349547 Moseler M, 2001, PHYS REV LETT, V86, P2545, DOI 10.1103/PhysRevLett.86.2545 Rao BK, 2000, PHYS REV B, V62, P4666, DOI 10.1103/PhysRevB.62.4666 Calleja M, 1999, PHYS REV B, V60, P2020, DOI 10.1103/PhysRevB.60.2020 Sakurai M, 1999, J CHEM PHYS, V111, P235, DOI 10.1063/1.479268 Reddy BV, 1999, PHYS REV B, V59, P5214, DOI 10.1103/PhysRevB.59.5214 Akola J, 1998, PHYS REV B, V58, P3601, DOI 10.1103/PhysRevB.58.3601 Watari N, 1997, J CHEM PHYS, V106, P7531, DOI 10.1063/1.473751 Haberlen OD, 1997, J CHEM PHYS, V106, P5189 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 KRESSE G, 1994, J PHYS-CONDENS MAT, V6, P8245, DOI 10.1088/0953-8984/6/40/015 KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251 COX AJ, 1994, PHYS REV B, V49, P12295, DOI 10.1103/PhysRevB.49.12295 COX AJ, 1993, PHYS REV LETT, V71, P923, DOI 10.1103/PhysRevLett.71.923 REDDY BV, 1993, PHYS REV LETT, V70, P3323, DOI 10.1103/PhysRevLett.70.3323 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 PERDEW JP, 1991, ELECT STRUCTURE SOLI MARTIN TP, 1990, CHEM PHYS LETT, V172, P209, DOI 10.1016/0009-2614(90)85389-T SCHRIVER KE, 1990, PHYS REV LETT, V64, P2539, DOI 10.1103/PhysRevLett.64.2539 VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892 KNIGHT WD, 1984, PHYS REV LETT, V52, P2141, DOI 10.1103/PhysRevLett.52.2141 NOSE S, 1984, J CHEM PHYS, V81, P511 ECHT O, 1981, PHYS REV LETT, V47, P1121, DOI 10.1103/PhysRevLett.47.1121 MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI 10.1103/PhysRevB.13.5188 KOHN W, 1965, PHYS REV, V140, P1133 HOHENBERG P, 1964, PHYS REV B, V136, P864Chang, CM Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK

Website