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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 5
BKCSDE 12(5)
May 20, 1991

Title	The Analytical Solutions for Finite Clusters of Cubic Lattices
Author	Gean-Ha Ryu, Hojing Kim*
Keywords
Abstract	Using the Huckel method, we obtain the analytical expressions for eigenvalues and eigenvectors of s.c., f.c.c. and b.c.c. clusters of rectangular parallelepiped shape, and of an arbitrary size. Our formula converage to those derived from the Bloch sum, in the limit of infinite extension. DOS and LDOS reveal that the major contribution of the states near Fermi level originates from the surface atoms, also symmetry of DOS curves disappears by the introduction of 2nd nearest neighbor interactions, in all the cubic lattices. An accumulation of the negative charges on surface of cluster is observed.
Page	544 - 554
Full Text	PDF

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