{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2021:7HRV2TZBUHRE73YCVNYDO6HHJG","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"7f6326b2d17cc3918bfe42337fb2799bcd0c19507b7721efc637fd8b661f2462","cross_cats_sorted":["cond-mat.mes-hall","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2021-10-05T18:07:04Z","title_canon_sha256":"888004840e04fbe182fb3ab2a6978c72149839a917712b5385a7fc88330376cb"},"schema_version":"1.0","source":{"id":"2110.02257","kind":"arxiv","version":2}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2110.02257","created_at":"2026-07-05T06:28:30Z"},{"alias_kind":"arxiv_version","alias_value":"2110.02257v2","created_at":"2026-07-05T06:28:30Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2110.02257","created_at":"2026-07-05T06:28:30Z"},{"alias_kind":"pith_short_12","alias_value":"7HRV2TZBUHRE","created_at":"2026-07-05T06:28:30Z"},{"alias_kind":"pith_short_16","alias_value":"7HRV2TZBUHRE73YC","created_at":"2026-07-05T06:28:30Z"},{"alias_kind":"pith_short_8","alias_value":"7HRV2TZB","created_at":"2026-07-05T06:28:30Z"}],"graph_snapshots":[{"event_id":"sha256:7434ef7fc9e9bef4aa967c30ce345846b97644ff229687c57439542550197457","target":"graph","created_at":"2026-07-05T06:28:30Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2110.02257/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"In this work, we employ hybrid and generalized gradient approximation (GGA) level density functional theory (DFT) calculations to investigate the convergence of surface properties and band structure of rutile titania (TiO$_2$) nanoparticles with particle size. The surface energies and band structures are calculated for cuboidal particles with minimum dimension ranging from 3.7 \\r{A} (24 atoms) to 10.3 \\r{A} (384 atoms) using a highly-parallel real-space DFT code to enable hybrid level DFT calculations of larger nanoparticles than are typically practical. We deconvolute the geometric and electr","authors_text":"Andrew J. Medford, Phanish Suryanarayana, Sushree Jagriti Sahoo, Xin Jing","cross_cats":["cond-mat.mes-hall","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2021-10-05T18:07:04Z","title":"Ab-initio investigation of finite size effects in rutile titania nanoparticles with semilocal and nonlocal density functionals"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2110.02257","kind":"arxiv","version":2},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:316890133ffc0b3ed9603e6fb13c079c5086cdc9214237361619a41d78a05d3f","target":"record","created_at":"2026-07-05T06:28:30Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"7f6326b2d17cc3918bfe42337fb2799bcd0c19507b7721efc637fd8b661f2462","cross_cats_sorted":["cond-mat.mes-hall","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2021-10-05T18:07:04Z","title_canon_sha256":"888004840e04fbe182fb3ab2a6978c72149839a917712b5385a7fc88330376cb"},"schema_version":"1.0","source":{"id":"2110.02257","kind":"arxiv","version":2}},"canonical_sha256":"f9e35d4f21a1e24fef02ab703778e749a488e8b1a9a49a2e21a45d07242951de","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"f9e35d4f21a1e24fef02ab703778e749a488e8b1a9a49a2e21a45d07242951de","first_computed_at":"2026-07-05T06:28:30.093957Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T06:28:30.093957Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"A+TV4zDsfyrmC27bJXp43eiNxTzvDIm08fMPD5aE98FTGiEFDcPKMDGeZObssZ5XFDLXCK2zFuUvua/pTPO5AQ==","signature_status":"signed_v1","signed_at":"2026-07-05T06:28:30.094471Z","signed_message":"canonical_sha256_bytes"},"source_id":"2110.02257","source_kind":"arxiv","source_version":2}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:316890133ffc0b3ed9603e6fb13c079c5086cdc9214237361619a41d78a05d3f","sha256:7434ef7fc9e9bef4aa967c30ce345846b97644ff229687c57439542550197457"],"state_sha256":"0f92c8e5ba342284c19a126a85d602ed4309f0ceda98363daa56e5cdc541663c"}