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4 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

Growth of Pt/Cu(100): An Atomistic Modeling Comparison with the Pd/Cu(100) Surface Alloy

The Bozzolo, Ferrante, and Smith (BFS) method for alloys is applied to the study of Pt deposition on Cu(100). The formation of a Cu-Pt surface alloy is discussed within the framework of previous results for Pd/Cu(100). In spite of the fact that both Pd and Pt share the same basic behavior when deposited on Cu, it is seen that subtle differences become responsible for the differences in growth observed at higher cover-ages. In agreement with experiment, all the main features of Pt/Cu(100) and Pd/Cu(100) are obtained by means of a simple modeling scheme, and explained in terms of a few basic ingredients that emerge from the BFS analysis.

Demarco, Gustavo↗
DOE OSTI2020

Materials Data on Cu3Pt by Materials Project

PtCu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Cu atoms to form PtCu12 cuboctahedra that share corners with twelve equivalent PtCu12 cuboctahedra, edges with twenty-four equivalent CuCu8Pt4 cuboctahedra, faces with six equivalent PtCu12 cuboctahedra, and faces with twelve equivalent CuCu8Pt4 cuboctahedra. All Pt–Cu bond lengths are 2.63 Å. Cu is bonded to four equivalent Pt and eight equivalent Cu atoms to form CuCu8Pt4 cuboctahedra that share corners with twelve equivalent CuCu8Pt4 cuboctahedra, edges with eight equivalent PtCu12 cuboctahedra, edges with sixteen equivalent CuCu8Pt4 cuboctahedra, faces with four equivalent PtCu12 cuboctahedra, and faces with fourteen equivalent CuCu8Pt4 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPt7 by Materials Project

CuPt7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.14- sites. In the first Pt+0.14- site, Pt+0.14- is bonded to twelve Pt+0.14- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, faces with six equivalent CuPt12 cuboctahedra, and faces with twelve PtCu2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. In the second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the ninth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the tenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eleventh Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twelfth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the thirteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fourteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the fifteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the sixteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the seventeenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the eighteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the nineteenth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twentieth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-first Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-second Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-third Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fourth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Cu bond lengths are 2.79 Å. In the twenty-fifth Pt+0.14- site, Pt+0.14- is bonded to ten Pt+0.14- and two equivalent Cu1+ atoms to form PtCu2Pt10 cuboctahedra that share corners with twelve PtCu2Pt10 cuboctahedra, edges with four equivalent CuPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent CuPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Cu bond lengths are 2.79 Å. Cu1+ is bonded to twelve Pt+0.14- atoms to form CuPt12 cuboctahedra that share corners with twelve equivalent CuPt12 cuboctahedra, edges with twenty-four PtCu2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPt by Materials Project

PtCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtCu6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. All Pt–Cu bond lengths are 2.67 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Cu2+ atoms to form distorted PtCu6Pt10 cuboctahedra that share corners with twelve PtCu6Pt6 cuboctahedra, edges with sixteen PtCu6Pt6 cuboctahedra, and faces with sixteen equivalent PtCu6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.75–5.49 Å. All Pt–Cu bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Cu–Pt bond lengths are 2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗